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CHEMDIV-ZINC05119605

 MMsINC code: MMs00990060
Type: Neutral
Formula: C25H23ClN2S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)-c1ccc(cc1)-c1ccc(cc1)CCCCC
InChI:   InChI=1/C25H23ClN2S/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-27-28-25(29-24)22-14-16-23(26)17-15-22/h6-17H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=98.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.992 g/mol  logS: -11.7881  SlogP: 7.92517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158577  Sterimol/B1: 2.45808  Sterimol/B2: 3.76441  Sterimol/B3: 4.53551
  Sterimol/B4: 4.55393  Sterimol/L: 26.5388 
 
 Surface and Volume Properties
  Accessible surface: 743.041  Positive charged surface: 366.391  Negative charged surface: 366.029  Volume: 409.625
  Hydrophobic surface: 669.011  Hydrophilic surface: 74.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.