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CHEMSTAR-ZINC01821825

 MMsINC code: MMs01079293
Type: Neutral
Formula: C23H22N4O3S4
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(\N=C/2\SSC3=C\2c2cc(OCC)ccc2NC3(C)C)c
c1
InChI:   InChI=1/C23H22N4O3S4/c1-4-30-15-7-10-18-17(13-15)19-20(23(2,3)26-18)32-33-21(19)25-14-5-8-16(9-6-14)34(28,29)27-22-24-11-12-31-22/h5-13,26H,4H2,1-3H3,(H,24,27)/b25-21+

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Potential Energy
Epot(MMFF94)=71211.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.718 g/mol  logS: -8.60038  SlogP: 6.383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124163  Sterimol/B1: 2.44182  Sterimol/B2: 3.73655  Sterimol/B3: 5.79175
  Sterimol/B4: 10.0964  Sterimol/L: 16.9759 
 
 Surface and Volume Properties
  Accessible surface: 702.455  Positive charged surface: 380.814  Negative charged surface: 321.641  Volume: 441.875
  Hydrophobic surface: 511.114  Hydrophilic surface: 191.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.