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ENAMINE-ZINC02644580

 MMsINC code: MMs01271181
Type: Neutral
Formula: C17H19N3O2S2
SMILES:   s1cccc1-c1c2c(sc1)N=C(NC2=O)CN1CC(OC(C1)C)C
InChI:   InChI=1/C17H19N3O2S2/c1-10-6-20(7-11(2)22-10)8-14-18-16(21)15-12(9-24-17(15)19-14)13-4-3-5-23-13/h3-5,9-11H,6-8H2,1-2H3,(H,18,19,21)/t10-,11+

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Potential Energy
Epot(MMFF94)=86.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -5.04918  SlogP: 3.3592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396518  Sterimol/B1: 3.01525  Sterimol/B2: 3.17464  Sterimol/B3: 4.042
  Sterimol/B4: 5.87694  Sterimol/L: 17.8968 
 
 Surface and Volume Properties
  Accessible surface: 589.649  Positive charged surface: 351.745  Negative charged surface: 237.904  Volume: 325.75
  Hydrophobic surface: 471.081  Hydrophilic surface: 118.568
 
 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


MMs01271182
ENAMINE-ZINC02644580