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ENAMINE-ZINC02620843

 MMsINC code: MMs01255243
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C24H31N3O4S/c1-5-26(6-2)32(30,31)20-12-9-11-19(16-20)23(28)25-22(17(3)4)24(29)27-15-14-18-10-7-8-13-21(18)27/h7-13,16-17,22H,5-6,14-15H2,1-4H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -4.90405  SlogP: 3.06077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883706  Sterimol/B1: 3.69887  Sterimol/B2: 4.34215  Sterimol/B3: 5.06347
  Sterimol/B4: 7.79987  Sterimol/L: 18.0159 
 
 Surface and Volume Properties
  Accessible surface: 710.762  Positive charged surface: 445.267  Negative charged surface: 265.495  Volume: 436.125
  Hydrophobic surface: 546.553  Hydrophilic surface: 164.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.