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ENAMINE-ZINC02615874

 MMsINC code: MMs01252309
Type: Neutral
Formula: C19H15N3O4S2
SMILES:   s1cc(nc1NC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H15N3O4S2/c1-12-6-8-13(9-7-12)15-11-27-19(20-15)21-17(23)10-22-18(24)14-4-2-3-5-16(14)28(22,25)26/h2-9,11H,10H2,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -6.16337  SlogP: 2.90172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285022  Sterimol/B1: 3.89346  Sterimol/B2: 4.01944  Sterimol/B3: 4.13263
  Sterimol/B4: 4.2416  Sterimol/L: 21.2536 
 
 Surface and Volume Properties
  Accessible surface: 657.907  Positive charged surface: 320.851  Negative charged surface: 337.056  Volume: 347.25
  Hydrophobic surface: 492.349  Hydrophilic surface: 165.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.