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OTAVA-ZINC00646378

 MMsINC code: MMs02555979
Type: Neutral
Formula: C24H23N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1cc(ccc1C)C)C2=O)-c1ccc(OCC)cc1
InChI:   InChI=1/C24H23N3O3S/c1-4-30-18-9-7-17(8-10-18)19-13-31-23-22(19)24(29)27(14-25-23)12-21(28)26-20-11-15(2)5-6-16(20)3/h5-11,13-14H,4,12H2,1-3H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.532 g/mol  logS: -7.38154  SlogP: 5.18494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117003  Sterimol/B1: 2.41648  Sterimol/B2: 3.38239  Sterimol/B3: 6.09954
  Sterimol/B4: 11.579  Sterimol/L: 16.5185 
 
 Surface and Volume Properties
  Accessible surface: 736.07  Positive charged surface: 438.351  Negative charged surface: 297.719  Volume: 406
  Hydrophobic surface: 618.286  Hydrophilic surface: 117.784
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.