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CHEMDIV-ZINC05012631

 MMsINC code: MMs00979115
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C17H18N4O3S2/c1-3-12-7-9-13(10-8-12)18-16(22)11-21(2)26(23,24)15-6-4-5-14-17(15)20-25-19-14/h4-10H,3,11H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.79376  SlogP: 2.51287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107212  Sterimol/B1: 3.58996  Sterimol/B2: 4.07778  Sterimol/B3: 4.44804
  Sterimol/B4: 6.35192  Sterimol/L: 14.8132 
 
 Surface and Volume Properties
  Accessible surface: 559.971  Positive charged surface: 361.023  Negative charged surface: 198.948  Volume: 337.75
  Hydrophobic surface: 396.384  Hydrophilic surface: 163.587
 
 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.