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OTAVA-ZINC05556680

MMsINC code: MMs02602819

Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3cc(ccc3OC)C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C23H21N3O3S/c1-14-9-10-18(29-3)17(11-14)25-19(27)12-26-13-24-22-21(23(26)28)20(15(2)30-22)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=102.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.20725  SlogP: 4.79484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116239  Sterimol/B1: 2.35038  Sterimol/B2: 2.92965  Sterimol/B3: 7.06897
  Sterimol/B4: 8.44305  Sterimol/L: 17.416 
 
 Surface and Volume Properties
  Accessible surface: 695.566  Positive charged surface: 440.812  Negative charged surface: 254.755  Volume: 391.125
  Hydrophobic surface: 598.952  Hydrophilic surface: 96.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.