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ENAMINE-ZINC03601108

MMsINC code: MMs01521195

Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCc1ccccc1)N(C)C2=O
InChI:   InChI=1/C20H21N3O2S2/c1-23-19(25)17-14-9-5-6-10-15(14)27-18(17)22-20(23)26-12-16(24)21-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=41.1002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.12759  SlogP: 4.01594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265445  Sterimol/B1: 1.969  Sterimol/B2: 3.57253  Sterimol/B3: 3.67937
  Sterimol/B4: 9.05162  Sterimol/L: 19.7104 
 
 Surface and Volume Properties
  Accessible surface: 669.936  Positive charged surface: 440.367  Negative charged surface: 229.569  Volume: 369.125
  Hydrophobic surface: 554.477  Hydrophilic surface: 115.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.