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PUBCHEM-ZINC01361561

 MMsINC code: MMs02799601
Type: Neutral
Formula: C20H22N4O3S2
SMILES:   s1c2c(nc1N1CCCN(S(=O)(=O)c3ccc(NC(=O)C)cc3)CC1)cccc2
InChI:   InChI=1/C20H22N4O3S2/c1-15(25)21-16-7-9-17(10-8-16)29(26,27)24-12-4-11-23(13-14-24)20-22-18-5-2-3-6-19(18)28-20/h2-3,5-10H,4,11-14H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.553 g/mol  logS: -4.8671  SlogP: 3.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197246  Sterimol/B1: 2.29459  Sterimol/B2: 3.88379  Sterimol/B3: 4.48945
  Sterimol/B4: 10.9504  Sterimol/L: 13.5746 
 
 Surface and Volume Properties
  Accessible surface: 645.145  Positive charged surface: 391.117  Negative charged surface: 254.027  Volume: 380.25
  Hydrophobic surface: 514.977  Hydrophilic surface: 130.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.