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ENAMINE-ZINC02654334

 MMsINC code: MMs01277684
Type: Neutral
Formula: C22H21N5O3S3
SMILES:   s1cc(nc1NC(=O)C1N(S(=O)(=O)c2c3nsnc3ccc2)CCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C22H21N5O3S3/c1-14-8-10-15(11-9-14)17-13-31-22(23-17)24-21(28)18-6-2-3-12-27(18)33(29,30)19-7-4-5-16-20(19)26-32-25-16/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,23,24,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=108.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.64 g/mol  logS: -6.89924  SlogP: 4.30512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387018  Sterimol/B1: 3.96466  Sterimol/B2: 4.5244  Sterimol/B3: 4.82077
  Sterimol/B4: 6.52236  Sterimol/L: 20.307 
 
 Surface and Volume Properties
  Accessible surface: 691.364  Positive charged surface: 416.621  Negative charged surface: 274.743  Volume: 421.375
  Hydrophobic surface: 511.395  Hydrophilic surface: 179.969
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.