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ENAMINE-ZINC03596311

 MMsINC code: MMs01520030
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S(CC(=O)NC(CC)C)c1nnc(n1Cc1ccccc1)-c1occc1
InChI:   InChI=1/C19H22N4O2S/c1-3-14(2)20-17(24)13-26-19-22-21-18(16-10-7-11-25-16)23(19)12-15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,20,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -6.5503  SlogP: 3.8596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592246  Sterimol/B1: 2.26249  Sterimol/B2: 5.66118  Sterimol/B3: 5.90492
  Sterimol/B4: 5.91991  Sterimol/L: 17.9782 
 
 Surface and Volume Properties
  Accessible surface: 649.055  Positive charged surface: 384.16  Negative charged surface: 264.896  Volume: 357.25
  Hydrophobic surface: 496.62  Hydrophilic surface: 152.435
 
 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.