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ENAMINE-ZINC06087823

 MMsINC code: MMs01656039
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1CC(CCC1)C)C2=O)C
InChI:   InChI=1/C19H25N3O2S/c1-12-5-6-14-15(8-12)25-18-17(14)19(24)22(11-20-18)10-16(23)21-7-3-4-13(2)9-21/h11-13H,3-10H2,1-2H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=39.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.57328  SlogP: 3.24694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574524  Sterimol/B1: 2.8773  Sterimol/B2: 3.5681  Sterimol/B3: 4.13616
  Sterimol/B4: 5.82979  Sterimol/L: 18.621 
 
 Surface and Volume Properties
  Accessible surface: 610.559  Positive charged surface: 436.74  Negative charged surface: 173.82  Volume: 342.75
  Hydrophobic surface: 478.481  Hydrophilic surface: 132.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.