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CHEMDIV-ZINC04564337

 MMsINC code: MMs00937765
Type: Neutral
Formula: C23H23ClN2OS
SMILES:   Clc1ccc(Sc2nc3c(cccc3)c(c2)C(=O)NC2CCCCC2C)cc1
InChI:   InChI=1/C23H23ClN2OS/c1-15-6-2-4-8-20(15)26-23(27)19-14-22(25-21-9-5-3-7-18(19)21)28-17-12-10-16(24)11-13-17/h3,5,7,9-15,20H,2,4,6,8H2,1H3,(H,26,27)/t15-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=74.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -7.68327  SlogP: 6.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095676  Sterimol/B1: 2.05861  Sterimol/B2: 3.9473  Sterimol/B3: 6.8303
  Sterimol/B4: 7.34157  Sterimol/L: 18.0094 
 
 Surface and Volume Properties
  Accessible surface: 668.125  Positive charged surface: 363.454  Negative charged surface: 299.492  Volume: 389.625
  Hydrophobic surface: 582.698  Hydrophilic surface: 85.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.