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CHEMBRIDGE-ZINC00610900

 MMsINC code: MMs00633364
Type: Neutral
Formula: C15H15N3OS2
SMILES:   s1c2cc(C)c(cc2nc1NC(=S)NCc1occc1)C
InChI:   InChI=1/C15H15N3OS2/c1-9-6-12-13(7-10(9)2)21-15(17-12)18-14(20)16-8-11-4-3-5-19-11/h3-7H,8H2,1-2H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=64.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.437 g/mol  logS: -6.39899  SlogP: 4.25914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017334  Sterimol/B1: 2.32401  Sterimol/B2: 3.00012  Sterimol/B3: 3.4827
  Sterimol/B4: 6.60378  Sterimol/L: 18.4125 
 
 Surface and Volume Properties
  Accessible surface: 563.504  Positive charged surface: 291.906  Negative charged surface: 271.597  Volume: 290.375
  Hydrophobic surface: 428.78  Hydrophilic surface: 134.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.