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OTAVA-ZINC05486094

 MMsINC code: MMs02598477
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(C(C(=O)Nc1ccccc1OC)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C23H21N3O3S/c1-14-8-10-16(11-9-14)17-12-30-22-20(17)23(28)26(13-24-22)15(2)21(27)25-18-6-4-5-7-19(18)29-3/h4-13,15H,1-3H3,(H,25,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=109.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.22107  SlogP: 4.87492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10941  Sterimol/B1: 2.22564  Sterimol/B2: 5.00719  Sterimol/B3: 5.08378
  Sterimol/B4: 9.71663  Sterimol/L: 18.0702 
 
 Surface and Volume Properties
  Accessible surface: 684.88  Positive charged surface: 407.676  Negative charged surface: 277.204  Volume: 393.5
  Hydrophobic surface: 588.964  Hydrophilic surface: 95.916
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.