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OTAVA-ZINC05263678

 MMsINC code: MMs02591883
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCc1ccccc1)C2=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H23N3O2S/c1-16-8-9-19(12-17(16)2)20-14-30-23-22(20)24(29)27(15-26-23)13-21(28)25-11-10-18-6-4-3-5-7-18/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.32291  SlogP: 4.50641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045847  Sterimol/B1: 2.16017  Sterimol/B2: 3.37097  Sterimol/B3: 4.38869
  Sterimol/B4: 10.0216  Sterimol/L: 19.6255 
 
 Surface and Volume Properties
  Accessible surface: 720.47  Positive charged surface: 419.129  Negative charged surface: 301.341  Volume: 400
  Hydrophobic surface: 619.316  Hydrophilic surface: 101.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.