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CHEMDIV-ZINC04956153

 MMsINC code: MMs00973213
Type: Tautomer
Formula: C21H27N3O3S
SMILES:   s1cccc1CNC(=O)C1CCC(CC1)C\N=C/1\C(N2CCCC2)C(=O)C\1=O
InChI:   InChI=1/C21H27N3O3S/c25-19-17(18(20(19)26)24-9-1-2-10-24)22-12-14-5-7-15(8-6-14)21(27)23-13-16-4-3-11-28-16/h3-4,11,14-15,18H,1-2,5-10,12-13H2,(H,23,27)/b22-17-/t14-,15+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=118.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.81434  SlogP: 2.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729312  Sterimol/B1: 3.21349  Sterimol/B2: 3.65154  Sterimol/B3: 3.71667
  Sterimol/B4: 9.4726  Sterimol/L: 17.8302 
 
 Surface and Volume Properties
  Accessible surface: 680.708  Positive charged surface: 415.798  Negative charged surface: 248.74  Volume: 382.125
  Hydrophobic surface: 552.956  Hydrophilic surface: 127.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00973212
CHEMDIV-ZINC04956153