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ENAMINE-ZINC03247880

 MMsINC code: MMs01328912
Type: Neutral
Formula: C14H18N4OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C(C)C)c1[nH]ncn1
InChI:   InChI=1/C14H18N4OS/c1-9(2)11-6-4-5-10(3)13(11)17-12(19)7-20-14-15-8-16-18-14/h4-6,8-9H,7H2,1-3H3,(H,17,19)(H,15,16,18)

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Potential Energy
Epot(MMFF94)=78.1096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -4.95433  SlogP: 2.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831944  Sterimol/B1: 2.39982  Sterimol/B2: 3.17126  Sterimol/B3: 3.94431
  Sterimol/B4: 7.99865  Sterimol/L: 15.4757 
 
 Surface and Volume Properties
  Accessible surface: 535.047  Positive charged surface: 339.682  Negative charged surface: 195.365  Volume: 280.625
  Hydrophobic surface: 309.295  Hydrophilic surface: 225.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.