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IBS-ZINC01019156

 MMsINC code: MMs01760285
Type: Tautomer
Formula: C29H31N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=
O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C29H31N3O5S/c1-29(2,3)22-12-8-20(9-13-22)25-24(27(34)28(35)32(25)18-19-7-6-16-30-17-19)26(33)21-10-14-23(15-11-21)38(36,37)31(4)5/h6-17,25,33H,18H2,1-5H3/b26-24+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.649 g/mol  logS: -6.3055  SlogP: 4.6132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100685  Sterimol/B1: 3.21933  Sterimol/B2: 3.42421  Sterimol/B3: 4.82902
  Sterimol/B4: 12.6495  Sterimol/L: 17.6809 
 
 Surface and Volume Properties
  Accessible surface: 817.502  Positive charged surface: 538.755  Negative charged surface: 278.747  Volume: 500.125
  Hydrophobic surface: 597.503  Hydrophilic surface: 219.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01760283
IBS-ZINC01019156