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IFLAB-ZINC04121381

 MMsINC code: MMs02019234
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c2cc(ccc2nc1NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C
InChI:   InChI=1/C19H20N4O3S2/c1-13-4-9-16-17(12-13)27-19(20-16)22-21-18(24)14-5-7-15(8-6-14)28(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11H2,1H3,(H,20,22)(H,21,24)

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Potential Energy
Epot(MMFF94)=69.7354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.27887  SlogP: 3.14612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360672  Sterimol/B1: 3.01541  Sterimol/B2: 3.71754  Sterimol/B3: 4.66107
  Sterimol/B4: 6.86506  Sterimol/L: 20.3574 
 
 Surface and Volume Properties
  Accessible surface: 683.804  Positive charged surface: 385.317  Negative charged surface: 298.487  Volume: 367.875
  Hydrophobic surface: 524.599  Hydrophilic surface: 159.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.