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CHEMBRIDGE-ZINC02837671

 MMsINC code: MMs00723273
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1c2cc(ccc2nc1NC(=S)NC(=O)c1occc1)CCCC
InChI:   InChI=1/C17H17N3O2S2/c1-2-3-5-11-7-8-12-14(10-11)24-17(18-12)20-16(23)19-15(21)13-6-4-9-22-13/h4,6-10H,2-3,5H2,1H3,(H2,18,19,20,21,23)

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Potential Energy
Epot(MMFF94)=84.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -7.87636  SlogP: 4.35867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210647  Sterimol/B1: 2.06346  Sterimol/B2: 4.10052  Sterimol/B3: 4.21047
  Sterimol/B4: 4.65722  Sterimol/L: 22.0542 
 
 Surface and Volume Properties
  Accessible surface: 624.936  Positive charged surface: 347.613  Negative charged surface: 277.322  Volume: 323.25
  Hydrophobic surface: 451.228  Hydrophilic surface: 173.708
 
 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.