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CHEMDIV-ZINC04434549

 MMsINC code: MMs00935327
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-/m1/s1

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Potential Energy
Epot(MMFF94)=61.1837 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: 0.170327  Sterimol/B1: 4.72396  Sterimol/B2: 4.73876  Sterimol/B3: 4.7613
  Sterimol/B4: 5.03365  Sterimol/L: 15.8321 
 
 Surface and Volume Properties
  Accessible surface: 588.898  Positive charged surface: 371.512  Negative charged surface: 217.386  Volume: 354.25
  Hydrophobic surface: 389.244  Hydrophilic surface: 199.654
 
 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.