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CHEMDIV-ZINC02938287

 MMsINC code: MMs00894263
Type: Neutral
Formula: C25H34N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)N(Cc1ccccc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C25H34N2O3S/c1-18-14-19(2)24(20(3)15-18)31(29,30)26-16-21-10-12-23(13-11-21)25(28)27(4)17-22-8-6-5-7-9-22/h5-9,14-15,21,23,26H,10-13,16-17H2,1-4H3/t21-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.624 g/mol  logS: -4.64093  SlogP: 4.62156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148205  Sterimol/B1: 1.98172  Sterimol/B2: 4.61503  Sterimol/B3: 4.91031
  Sterimol/B4: 9.48227  Sterimol/L: 16.9791 
 
 Surface and Volume Properties
  Accessible surface: 723.468  Positive charged surface: 467.528  Negative charged surface: 255.94  Volume: 437.75
  Hydrophobic surface: 648.046  Hydrophilic surface: 75.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.