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CHEMDIV-ZINC05036625

 MMsINC code: MMs00982286
Type: Neutral
Formula: C16H21ClN2OS
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC1CCCCC1C
InChI:   InChI=1/C16H21ClN2OS/c1-3-19-12-9-15(17)21-14(12)8-13(19)16(20)18-11-7-5-4-6-10(11)2/h8-11H,3-7H2,1-2H3,(H,18,20)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=20.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.876 g/mol  logS: -4.53606  SlogP: 4.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139919  Sterimol/B1: 2.47968  Sterimol/B2: 3.96083  Sterimol/B3: 4.90932
  Sterimol/B4: 7.8851  Sterimol/L: 15.3052 
 
 Surface and Volume Properties
  Accessible surface: 554.931  Positive charged surface: 312.869  Negative charged surface: 242.062  Volume: 308
  Hydrophobic surface: 491.689  Hydrophilic surface: 63.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.