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CHEMDIV-ZINC05012982

 MMsINC code: MMs00979138
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1c(cccc1C)CC)C
InChI:   InChI=1/C18H20N4O3S2/c1-4-13-8-5-7-12(2)17(13)19-16(23)11-22(3)27(24,25)15-10-6-9-14-18(15)21-26-20-14/h5-10H,4,11H2,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -4.64078  SlogP: 2.82129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140878  Sterimol/B1: 3.13035  Sterimol/B2: 3.63912  Sterimol/B3: 5.3079
  Sterimol/B4: 7.23093  Sterimol/L: 13.3855 
 
 Surface and Volume Properties
  Accessible surface: 568.246  Positive charged surface: 351.363  Negative charged surface: 216.884  Volume: 354.5
  Hydrophobic surface: 391.773  Hydrophilic surface: 176.473
 
 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.