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ENAMINE-ZINC07062313

 MMsINC code: MMs01721982
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)NCCCC(=O)Nc1sccn1
InChI:   InChI=1/C14H14ClN3O2S/c15-11-5-3-10(4-6-11)13(20)16-7-1-2-12(19)18-14-17-8-9-21-14/h3-6,8-9H,1-2,7H2,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=41.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -3.81679  SlogP: 2.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00581954  Sterimol/B1: 2.37494  Sterimol/B2: 2.3761  Sterimol/B3: 3.16058
  Sterimol/B4: 5.33219  Sterimol/L: 20.2125 
 
 Surface and Volume Properties
  Accessible surface: 562.866  Positive charged surface: 303.101  Negative charged surface: 259.765  Volume: 283
  Hydrophobic surface: 448.149  Hydrophilic surface: 114.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.