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CHEMDIV-ZINC05012850

 MMsINC code: MMs00979130
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)NCCc1ccccc1)C
InChI:   InChI=1/C17H18N4O3S2/c1-21(12-16(22)18-11-10-13-6-3-2-4-7-13)26(23,24)15-9-5-8-14-17(15)20-25-19-14/h2-9H,10-12H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -3.81013  SlogP: 1.67067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376075  Sterimol/B1: 2.01141  Sterimol/B2: 3.81019  Sterimol/B3: 3.98076
  Sterimol/B4: 7.28361  Sterimol/L: 19.4424 
 
 Surface and Volume Properties
  Accessible surface: 626.446  Positive charged surface: 391.42  Negative charged surface: 235.026  Volume: 339.625
  Hydrophobic surface: 434.742  Hydrophilic surface: 191.704
 
 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.