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OTAVA-ZINC00958483

 MMsINC code: MMs02558370
Type: Neutral
Formula: C24H22N4O3S
SMILES:   s1c2CC(CCc2c2c1N=NN(CC(=O)Nc1ccc(Oc3ccccc3)cc1)C2=O)C
InChI:   InChI=1/C24H22N4O3S/c1-15-7-12-19-20(13-15)32-23-22(19)24(30)28(27-26-23)14-21(29)25-16-8-10-18(11-9-16)31-17-5-3-2-4-6-17/h2-6,8-11,15H,7,12-14H2,1H3,(H,25,29)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=118.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.531 g/mol  logS: -7.1029  SlogP: 5.75834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511106  Sterimol/B1: 3.29215  Sterimol/B2: 3.77622  Sterimol/B3: 5.25393
  Sterimol/B4: 8.78835  Sterimol/L: 19.6202 
 
 Surface and Volume Properties
  Accessible surface: 726.59  Positive charged surface: 421.776  Negative charged surface: 304.813  Volume: 408.5
  Hydrophobic surface: 634.498  Hydrophilic surface: 92.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.