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ASINEX-ZINC00908092

 MMsINC code: MMs00215813
Type: Tautomer
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1c
cccc1
InChI:   InChI=1/C25H23N3O5S/c1-27(2)34(32,33)20-12-10-19(11-13-20)23(29)21-22(18-8-4-3-5-9-18)28(25(31)24(21)30)16-17-7-6-14-26-15-17/h3-15,21-22H,16H2,1-2H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -4.18426  SlogP: 2.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145192  Sterimol/B1: 2.9855  Sterimol/B2: 5.03244  Sterimol/B3: 5.08747
  Sterimol/B4: 7.44726  Sterimol/L: 17.5873 
 
 Surface and Volume Properties
  Accessible surface: 680.656  Positive charged surface: 427.085  Negative charged surface: 253.571  Volume: 429.75
  Hydrophobic surface: 509.939  Hydrophilic surface: 170.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00215812
ASINEX-ZINC00908092