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CHEMDIV-ZINC05036618

 MMsINC code: MMs00982282
Type: Neutral
Formula: C16H21ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C16H21ClN2OS/c1-3-19-12-9-15(17)21-14(12)8-13(19)16(20)18-11-6-4-10(2)5-7-11/h8-11H,3-7H2,1-2H3,(H,18,20)/t10-,11+

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Potential Energy
Epot(MMFF94)=20.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.876 g/mol  logS: -4.84951  SlogP: 4.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951633  Sterimol/B1: 2.50317  Sterimol/B2: 2.67371  Sterimol/B3: 5.21793
  Sterimol/B4: 7.78804  Sterimol/L: 15.5247 
 
 Surface and Volume Properties
  Accessible surface: 561.544  Positive charged surface: 313.805  Negative charged surface: 247.74  Volume: 306.625
  Hydrophobic surface: 491.508  Hydrophilic surface: 70.036
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.