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OTAVA-ZINC01933741

 MMsINC code: MMs02569435
Type: Neutral
Formula: C23H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CCCC)CC)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C23H30N2O2S/c1-4-6-14-25(5-2)23(27)20-18-13-12-16(3)15-19(18)28-22(20)24-21(26)17-10-8-7-9-11-17/h7-11,16H,4-6,12-15H2,1-3H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -6.33546  SlogP: 5.38734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761028  Sterimol/B1: 2.55713  Sterimol/B2: 3.15566  Sterimol/B3: 5.15799
  Sterimol/B4: 12.3025  Sterimol/L: 16.7454 
 
 Surface and Volume Properties
  Accessible surface: 683.738  Positive charged surface: 449.498  Negative charged surface: 234.24  Volume: 402.375
  Hydrophobic surface: 576.316  Hydrophilic surface: 107.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.