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OTAVA-ZINC01933747

 MMsINC code: MMs02569441
Type: Neutral
Formula: C25H34N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CC(C)C)CC(C)C)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C25H34N2O2S/c1-16(2)14-27(15-17(3)4)25(29)22-20-12-11-18(5)13-21(20)30-24(22)26-23(28)19-9-7-6-8-10-19/h6-10,16-18H,11-15H2,1-5H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.625 g/mol  logS: -6.42555  SlogP: 5.87934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178275  Sterimol/B1: 3.5995  Sterimol/B2: 5.05061  Sterimol/B3: 6.57594
  Sterimol/B4: 7.35768  Sterimol/L: 17.1813 
 
 Surface and Volume Properties
  Accessible surface: 675.827  Positive charged surface: 444.626  Negative charged surface: 231.2  Volume: 434.875
  Hydrophobic surface: 553.426  Hydrophilic surface: 122.401
 
 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.