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ENAMINE-ZINC03381877

 MMsINC code: MMs01407451
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)NC(=O)NC)c1nc2c(cccc2C)c(c1)C
InChI:   InChI=1/C15H17N3O2S/c1-9-5-4-6-11-10(2)7-13(18-14(9)11)21-8-12(19)17-15(20)16-3/h4-7H,8H2,1-3H3,(H2,16,17,19,20)

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Potential Energy
Epot(MMFF94)=40.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.34157  SlogP: 2.39934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868013  Sterimol/B1: 2.42369  Sterimol/B2: 2.51216  Sterimol/B3: 2.51252
  Sterimol/B4: 7.7195  Sterimol/L: 17.0586 
 
 Surface and Volume Properties
  Accessible surface: 552.828  Positive charged surface: 352.288  Negative charged surface: 195.23  Volume: 285.25
  Hydrophobic surface: 389.166  Hydrophilic surface: 163.662
 
 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.