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ENAMINE-ZINC06087798

 MMsINC code: MMs01656017
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC1CC1)C2=O)C
InChI:   InChI=1/C16H19N3O2S/c1-9-2-5-11-12(6-9)22-15-14(11)16(21)19(8-17-15)7-13(20)18-10-3-4-10/h8-10H,2-7H2,1H3,(H,18,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=37.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.27573  SlogP: 2.26704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04722  Sterimol/B1: 2.89786  Sterimol/B2: 3.00459  Sterimol/B3: 3.88221
  Sterimol/B4: 6.29595  Sterimol/L: 17.0204 
 
 Surface and Volume Properties
  Accessible surface: 561.358  Positive charged surface: 375.815  Negative charged surface: 185.543  Volume: 295.5
  Hydrophobic surface: 385.166  Hydrophilic surface: 176.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.