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OTAVA-ZINC05012079

 MMsINC code: MMs02586991
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCCC=1CCCCC=1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O2S/c1-17-11-13-19(14-12-17)30(28,29)27-23-22(24-16-15-18-7-3-2-4-8-18)25-20-9-5-6-10-21(20)26-23/h5-7,9-14H,2-4,8,15-16H2,1H3,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=81.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.20617  SlogP: 5.04142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939317  Sterimol/B1: 2.19185  Sterimol/B2: 3.49681  Sterimol/B3: 7.34696
  Sterimol/B4: 8.837  Sterimol/L: 18.9711 
 
 Surface and Volume Properties
  Accessible surface: 709.964  Positive charged surface: 446.025  Negative charged surface: 263.939  Volume: 401.75
  Hydrophobic surface: 575.348  Hydrophilic surface: 134.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.