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ENAMINE-ZINC02638066

 MMsINC code: MMs01266993
Type: Neutral
Formula: C24H29N3O3S
SMILES:   S(=O)(=O)(NC(=O)c1cc(n(CC(N(C)C)c2ccccc2)c1C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O3S/c1-17-11-13-21(14-12-17)31(29,30)25-24(28)22-15-18(2)27(19(22)3)16-23(26(4)5)20-9-7-6-8-10-20/h6-15,23H,16H2,1-5H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.58 g/mol  logS: -4.68168  SlogP: 4.19686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112366  Sterimol/B1: 2.27435  Sterimol/B2: 3.70026  Sterimol/B3: 5.81035
  Sterimol/B4: 9.0206  Sterimol/L: 18.3084 
 
 Surface and Volume Properties
  Accessible surface: 713.669  Positive charged surface: 433  Negative charged surface: 280.67  Volume: 423
  Hydrophobic surface: 615.838  Hydrophilic surface: 97.831
 
 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


MMs01266994
ENAMINE-ZINC02638066