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CHEMDIV-ZINC04434552

 MMsINC code: MMs00935328
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1ccccc1)C(=O)NCCC
InChI:   InChI=1/C18H20N4O3S2/c1-2-11-19-18(23)15(12-13-7-4-3-5-8-13)22-27(24,25)16-10-6-9-14-17(16)21-26-20-14/h3-10,15,22H,2,11-12H2,1H3,(H,19,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -4.26353  SlogP: 2.10707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160488  Sterimol/B1: 2.34201  Sterimol/B2: 3.39709  Sterimol/B3: 5.13885
  Sterimol/B4: 9.89161  Sterimol/L: 15.0058 
 
 Surface and Volume Properties
  Accessible surface: 605.85  Positive charged surface: 364.788  Negative charged surface: 241.062  Volume: 357.625
  Hydrophobic surface: 424.582  Hydrophilic surface: 181.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.