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ENAMINE-ZINC02644582

 MMsINC code: MMs01271185
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-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2097 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: 0.0335479  Sterimol/B1: 2.96949  Sterimol/B2: 3.5291  Sterimol/B3: 3.92502
  Sterimol/B4: 5.26936  Sterimol/L: 17.9704 
 
 Surface and Volume Properties
  Accessible surface: 573.856  Positive charged surface: 343.093  Negative charged surface: 230.763  Volume: 323.5
  Hydrophobic surface: 457.304  Hydrophilic surface: 116.552
 
 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


MMs01271186
ENAMINE-ZINC02644582