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CHEMDIV-ZINC06974130

 MMsINC code: MMs01068457
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   s1c(ccc1S(=O)(=O)NCc1ccc(OC(C)C)cc1)C1=NNC(=O)C=C1
InChI:   InChI=1/C18H19N3O4S2/c1-12(2)25-14-5-3-13(4-6-14)11-19-27(23,24)18-10-8-16(26-18)15-7-9-17(22)21-20-15/h3-10,12,19H,11H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=80.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -5.15232  SlogP: 2.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587352  Sterimol/B1: 2.50683  Sterimol/B2: 3.81374  Sterimol/B3: 4.17274
  Sterimol/B4: 8.34519  Sterimol/L: 19.9546 
 
 Surface and Volume Properties
  Accessible surface: 666.394  Positive charged surface: 345.447  Negative charged surface: 320.947  Volume: 352.25
  Hydrophobic surface: 423.789  Hydrophilic surface: 242.605
 
 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: 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.