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CHEMDIV-ZINC06804701

 MMsINC code: MMs01031890
Type: Neutral
Formula: C17H17ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C17H17ClN2OS/c1-11(12-6-4-3-5-7-12)10-19-17(21)14-8-15-13(20(14)2)9-16(18)22-15/h3-9,11H,10H2,1-2H3,(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.855 g/mol  logS: -4.56708  SlogP: 4.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442428  Sterimol/B1: 2.40112  Sterimol/B2: 2.88341  Sterimol/B3: 4.66305
  Sterimol/B4: 6.03979  Sterimol/L: 19.2669 
 
 Surface and Volume Properties
  Accessible surface: 584.835  Positive charged surface: 295.376  Negative charged surface: 289.459  Volume: 311.375
  Hydrophobic surface: 524.752  Hydrophilic surface: 60.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.