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CHEMDIV-ZINC06804720

 MMsINC code: MMs01031910
Type: Neutral
Formula: C17H21ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C17H21ClN2OS/c1-2-20-13-11-16(18)22-15(13)10-14(20)17(21)19-9-8-12-6-4-3-5-7-12/h6,10-11H,2-5,7-9H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=19.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.887 g/mol  logS: -4.8305  SlogP: 5.2628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464792  Sterimol/B1: 2.55107  Sterimol/B2: 2.9  Sterimol/B3: 4.17919
  Sterimol/B4: 7.68131  Sterimol/L: 19.2804 
 
 Surface and Volume Properties
  Accessible surface: 605.863  Positive charged surface: 352.591  Negative charged surface: 253.271  Volume: 319.625
  Hydrophobic surface: 532.794  Hydrophilic surface: 73.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.