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ENAMINE-ZINC03524177

 MMsINC code: MMs01490804
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2cc(cc(c2)C)C)c(N2CCOCC2)cc1
InChI:   InChI=1/C24H31N3O4S/c1-18-14-19(2)16-20(15-18)25-24(28)22-17-21(32(29,30)27-8-4-3-5-9-27)6-7-23(22)26-10-12-31-13-11-26/h6-7,14-17H,3-5,8-13H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -5.18931  SlogP: 3.56694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109734  Sterimol/B1: 2.38248  Sterimol/B2: 2.72534  Sterimol/B3: 5.82819
  Sterimol/B4: 11.8964  Sterimol/L: 16.678 
 
 Surface and Volume Properties
  Accessible surface: 750.153  Positive charged surface: 529.131  Negative charged surface: 221.021  Volume: 434.125
  Hydrophobic surface: 650.636  Hydrophilic surface: 99.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.