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CHEMDIV-ZINC04118768

 MMsINC code: MMs00927868
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)NC(CC)C)c1ccccc1
InChI:   InChI=1/C18H20N4O3S2/c1-3-12(2)19-18(23)16(13-8-5-4-6-9-13)22-27(24,25)15-11-7-10-14-17(15)21-26-20-14/h4-12,16,22H,3H2,1-2H3,(H,19,23)/t12-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=113.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -4.52927  SlogP: 2.7211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136927  Sterimol/B1: 3.67948  Sterimol/B2: 3.70181  Sterimol/B3: 5.58604
  Sterimol/B4: 7.0689  Sterimol/L: 14.9264 
 
 Surface and Volume Properties
  Accessible surface: 576.84  Positive charged surface: 341.142  Negative charged surface: 235.698  Volume: 349.75
  Hydrophobic surface: 365.075  Hydrophilic surface: 211.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.