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ENAMINE-ZINC01980782

 MMsINC code: MMs01247039
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N(C)C1CCCCC1)C2=O
InChI:   InChI=1/C19H25N3O2S/c1-21(13-7-3-2-4-8-13)16(23)11-22-12-20-18-17(19(22)24)14-9-5-6-10-15(14)25-18/h12-13H,2-11H2,1H3

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Potential Energy
Epot(MMFF94)=42.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.57328  SlogP: 3.53354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658674  Sterimol/B1: 2.27884  Sterimol/B2: 3.81634  Sterimol/B3: 5.75932
  Sterimol/B4: 5.81514  Sterimol/L: 17.4542 
 
 Surface and Volume Properties
  Accessible surface: 610.105  Positive charged surface: 445.676  Negative charged surface: 164.428  Volume: 342.5
  Hydrophobic surface: 525.334  Hydrophilic surface: 84.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.