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CHEMDIV-ZINC04034346

 MMsINC code: MMs00923147
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCCC(=O)NCc1ccccc1
InChI:   InChI=1/C17H18N4O3S2/c22-16(18-12-13-6-2-1-3-7-13)10-5-11-19-26(23,24)15-9-4-8-14-17(15)21-25-20-14/h1-4,6-9,19H,5,10-12H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -3.75677  SlogP: 2.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422091  Sterimol/B1: 3.55269  Sterimol/B2: 3.73586  Sterimol/B3: 3.94334
  Sterimol/B4: 6.02938  Sterimol/L: 18.9892 
 
 Surface and Volume Properties
  Accessible surface: 638.29  Positive charged surface: 378.075  Negative charged surface: 260.215  Volume: 336.625
  Hydrophobic surface: 411.083  Hydrophilic surface: 227.207
 
 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.