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CHEMBRIDGE-ZINC00986440

 MMsINC code: MMs00649791
Type: Neutral
Formula: C18H21ClN4O2S
SMILES:   Clc1cc(OC)c(NC(=S)N2CCN(CC2)c2ncccc2)cc1OC
InChI:   InChI=1/C18H21ClN4O2S/c1-24-15-12-14(16(25-2)11-13(15)19)21-18(26)23-9-7-22(8-10-23)17-5-3-4-6-20-17/h3-6,11-12H,7-10H2,1-2H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=186.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.911 g/mol  logS: -4.53454  SlogP: 3.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540904  Sterimol/B1: 2.50617  Sterimol/B2: 2.5642  Sterimol/B3: 4.92832
  Sterimol/B4: 9.64001  Sterimol/L: 18.6063 
 
 Surface and Volume Properties
  Accessible surface: 642.195  Positive charged surface: 452.512  Negative charged surface: 189.683  Volume: 354.25
  Hydrophobic surface: 560.995  Hydrophilic surface: 81.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.