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ENAMINE-ZINC03433894

 MMsINC code: MMs01439246
Type: Neutral
Formula: C18H19N5O3S3
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]n1
InChI:   InChI=1/C18H19N5O3S3/c24-16(13-28-18-19-17(20-21-18)15-7-4-12-27-15)22-8-10-23(11-9-22)29(25,26)14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=78.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.58 g/mol  logS: -5.83805  SlogP: 2.1584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541593  Sterimol/B1: 2.22495  Sterimol/B2: 3.41749  Sterimol/B3: 5.8078
  Sterimol/B4: 7.99758  Sterimol/L: 18.9399 
 
 Surface and Volume Properties
  Accessible surface: 692.436  Positive charged surface: 370.526  Negative charged surface: 321.91  Volume: 379.5
  Hydrophobic surface: 489.316  Hydrophilic surface: 203.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.