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ENAMINE-ZINC06111242

 MMsINC code: MMs01656616
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)NC1CCCC(C)C1C)C2=O
InChI:   InChI=1/C19H25N3O2S/c1-11-5-3-7-14(12(11)2)21-16(23)9-22-10-20-18-17(19(22)24)13-6-4-8-15(13)25-18/h10-12,14H,3-9H2,1-2H3,(H,21,23)/t11-,12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=73.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.88104  SlogP: 3.29324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510696  Sterimol/B1: 3.36115  Sterimol/B2: 4.09011  Sterimol/B3: 4.7391
  Sterimol/B4: 4.99321  Sterimol/L: 18.2505 
 
 Surface and Volume Properties
  Accessible surface: 612.154  Positive charged surface: 428.976  Negative charged surface: 183.178  Volume: 343.375
  Hydrophobic surface: 476.122  Hydrophilic surface: 136.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.