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PUBCHEM-ZINC00964096

 MMsINC code: MMs02745580
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C25H30N2O2S/c28-23(26-17-16-19-10-4-1-5-11-19)22-18-30-25(21-14-8-3-9-15-21)27(22)24(29)20-12-6-2-7-13-20/h1-2,4-7,10-13,21-22,25H,3,8-9,14-18H2,(H,26,28)/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -6.62278  SlogP: 4.50947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976538  Sterimol/B1: 3.03917  Sterimol/B2: 5.21592  Sterimol/B3: 5.28528
  Sterimol/B4: 5.65966  Sterimol/L: 18.3922 
 
 Surface and Volume Properties
  Accessible surface: 684.912  Positive charged surface: 443.189  Negative charged surface: 241.723  Volume: 417.5
  Hydrophobic surface: 604.322  Hydrophilic surface: 80.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.