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OTAVA-ZINC05464692

 MMsINC code: MMs02597554
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2N=CN(CC(=O)NC3CCCCC3)C(=O)c2c(-c2ccc(OCC)cc2)c1C
InChI:   InChI=1/C23H27N3O3S/c1-3-29-18-11-9-16(10-12-18)20-15(2)30-22-21(20)23(28)26(14-24-22)13-19(27)25-17-7-5-4-6-8-17/h9-12,14,17H,3-8,13H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -6.70782  SlogP: 4.68672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752224  Sterimol/B1: 2.07775  Sterimol/B2: 3.89447  Sterimol/B3: 4.41215
  Sterimol/B4: 11.8498  Sterimol/L: 17.6265 
 
 Surface and Volume Properties
  Accessible surface: 728.967  Positive charged surface: 496.562  Negative charged surface: 232.405  Volume: 404.75
  Hydrophobic surface: 604.634  Hydrophilic surface: 124.333
 
 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.