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OTAVA-ZINC01933739

 MMsINC code: MMs02569433
Type: Neutral
Formula: C23H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CCC)CCC)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C23H30N2O2S/c1-4-13-25(14-5-2)23(27)20-18-12-11-16(3)15-19(18)28-22(20)24-21(26)17-9-7-6-8-10-17/h6-10,16H,4-5,11-15H2,1-3H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -6.02201  SlogP: 5.38734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137994  Sterimol/B1: 2.08354  Sterimol/B2: 6.14788  Sterimol/B3: 6.9161
  Sterimol/B4: 7.26791  Sterimol/L: 17.3628 
 
 Surface and Volume Properties
  Accessible surface: 682.814  Positive charged surface: 446.587  Negative charged surface: 236.227  Volume: 402.75
  Hydrophobic surface: 568.372  Hydrophilic surface: 114.442
 
 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.