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ENAMINE-ZINC03194179

 MMsINC code: MMs01302321
Type: Neutral
Formula: C21H23N3O5S3
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCCC
1
InChI:   InChI=1/C21H23N3O5S3/c1-14-6-8-15(9-7-14)32(28,29)24-12-4-3-5-18(24)20(25)23-21-22-17-11-10-16(31(2,26)27)13-19(17)30-21/h6-11,13,18H,3-5,12H2,1-2H3,(H,22,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.629 g/mol  logS: -5.95048  SlogP: 3.19012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706995  Sterimol/B1: 2.26897  Sterimol/B2: 3.0266  Sterimol/B3: 5.59467
  Sterimol/B4: 10.0881  Sterimol/L: 18.1226 
 
 Surface and Volume Properties
  Accessible surface: 703.698  Positive charged surface: 387.233  Negative charged surface: 316.464  Volume: 414
  Hydrophobic surface: 548.836  Hydrophilic surface: 154.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.