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CHEMDIV-ZINC02938305

 MMsINC code: MMs00894269
Type: Neutral
Formula: C25H34N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C25H34N2O3S/c1-17-5-7-21(8-6-17)15-26-25(28)23-11-9-22(10-12-23)16-27-31(29,30)24-19(3)13-18(2)14-20(24)4/h5-8,13-14,22-23,27H,9-12,15-16H2,1-4H3,(H,26,28)/t22-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.624 g/mol  logS: -5.22084  SlogP: 4.58778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814577  Sterimol/B1: 2.32889  Sterimol/B2: 4.15599  Sterimol/B3: 4.75192
  Sterimol/B4: 8.14535  Sterimol/L: 21.6863 
 
 Surface and Volume Properties
  Accessible surface: 761.361  Positive charged surface: 473.124  Negative charged surface: 288.237  Volume: 438.5
  Hydrophobic surface: 666.744  Hydrophilic surface: 94.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.