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CHEMDIV-ZINC06748159

 MMsINC code: MMs01010480
Type: Neutral
Formula: C21H20ClN3OS
SMILES:   Clc1cnc(SCc2ccccc2C)nc1C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C21H20ClN3OS/c1-3-15-8-10-17(11-9-15)24-20(26)19-18(22)12-23-21(25-19)27-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=87.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.93 g/mol  logS: -7.99904  SlogP: 5.81179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416641  Sterimol/B1: 3.48571  Sterimol/B2: 3.57619  Sterimol/B3: 5.01562
  Sterimol/B4: 7.02593  Sterimol/L: 21.2386 
 
 Surface and Volume Properties
  Accessible surface: 680.406  Positive charged surface: 392.051  Negative charged surface: 288.356  Volume: 372.125
  Hydrophobic surface: 563.192  Hydrophilic surface: 117.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.