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IFLAB-ZINC04326424

 MMsINC code: MMs02041610
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)NC)c1NC(=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C18H17N3O2S2/c1-19-15(22)14-10-6-2-4-8-12(10)24-17(14)21-16(23)18-20-11-7-3-5-9-13(11)25-18/h3,5,7,9H,2,4,6,8H2,1H3,(H,19,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=74.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -5.07175  SlogP: 3.84844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018086  Sterimol/B1: 2.00503  Sterimol/B2: 2.51178  Sterimol/B3: 3.69637
  Sterimol/B4: 8.99426  Sterimol/L: 18.0378 
 
 Surface and Volume Properties
  Accessible surface: 609.817  Positive charged surface: 380.56  Negative charged surface: 229.257  Volume: 329.125
  Hydrophobic surface: 497.502  Hydrophilic surface: 112.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.