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IFLAB-ZINC04941641

 MMsINC code: MMs02068802
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)N2CC(CCC2)C)C1
InChI:   InChI=1/C19H22N4O2S/c1-13-6-5-9-22(10-13)19(25)18(24)20-17-15-11-26-12-16(15)21-23(17)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=129.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -4.3154  SlogP: 3.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829989  Sterimol/B1: 3.98406  Sterimol/B2: 4.07762  Sterimol/B3: 5.17873
  Sterimol/B4: 8.15661  Sterimol/L: 15.185 
 
 Surface and Volume Properties
  Accessible surface: 611.101  Positive charged surface: 374.955  Negative charged surface: 236.146  Volume: 346.625
  Hydrophobic surface: 449.08  Hydrophilic surface: 162.021
 
 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.