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PUBCHEM-ZINC05727962

 MMsINC code: MMs03361119
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1cccc1C1C(C(OC)=O)C(=NC(SCC(=O)NC2CC2)=C1C#N)C
InChI:   InChI=1/C18H19N3O3S2/c1-10-15(18(23)24-2)16(13-4-3-7-25-13)12(8-19)17(20-10)26-9-14(22)21-11-5-6-11/h3-4,7,11,15-16H,5-6,9H2,1-2H3,(H,21,22)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=50.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.57923  SlogP: 2.84238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124259  Sterimol/B1: 2.04053  Sterimol/B2: 6.02455  Sterimol/B3: 6.84906
  Sterimol/B4: 8.53263  Sterimol/L: 16.4869 
 
 Surface and Volume Properties
  Accessible surface: 664.784  Positive charged surface: 403.401  Negative charged surface: 261.383  Volume: 356.5
  Hydrophobic surface: 454.347  Hydrophilic surface: 210.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03361120
PUBCHEM-ZINC05727962