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CHEMDIV-ZINC03655142

 MMsINC code: MMs00914737
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1ccccc1Sc1nc2c(cccc2)c(c1)C(=O)NCCC(C)C
InChI:   InChI=1/C21H21ClN2OS/c1-14(2)11-12-23-21(25)16-13-20(24-18-9-5-3-7-15(16)18)26-19-10-6-4-8-17(19)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=73.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -7.56978  SlogP: 5.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394008  Sterimol/B1: 2.67195  Sterimol/B2: 4.10122  Sterimol/B3: 4.25885
  Sterimol/B4: 8.624  Sterimol/L: 18.8848 
 
 Surface and Volume Properties
  Accessible surface: 653.84  Positive charged surface: 360.969  Negative charged surface: 287.736  Volume: 366.375
  Hydrophobic surface: 535.45  Hydrophilic surface: 118.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.