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CHEMDIV-ZINC05066747

 MMsINC code: MMs00986336
Type: Neutral
Formula: C20H25ClN2O2S
SMILES:   Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C20H25ClN2O2S/c1-12-5-4-6-16(13(12)2)22-19(24)11-26-18-10-20(25)23(3)17-8-7-14(21)9-15(17)18/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,22,24)/t12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.951 g/mol  logS: -6.26162  SlogP: 4.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285737  Sterimol/B1: 2.46193  Sterimol/B2: 4.02899  Sterimol/B3: 4.78859
  Sterimol/B4: 7.28135  Sterimol/L: 18.8043 
 
 Surface and Volume Properties
  Accessible surface: 643.669  Positive charged surface: 388.477  Negative charged surface: 255.192  Volume: 366
  Hydrophobic surface: 501.315  Hydrophilic surface: 142.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.