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PUBCHEM-ZINC04642977

 MMsINC code: MMs03144880
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NC(C)c1ccccc1)c1c(n[nH]c1C)C
InChI:   InChI=1/C20H22N4O3S/c1-13(16-9-5-4-6-10-16)21-20(25)17-11-7-8-12-18(17)24-28(26,27)19-14(2)22-23-15(19)3/h4-13,24H,1-3H3,(H,21,25)(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.35078  SlogP: 3.41384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154141  Sterimol/B1: 2.11658  Sterimol/B2: 4.46826  Sterimol/B3: 4.52544
  Sterimol/B4: 9.35863  Sterimol/L: 15.2031 
 
 Surface and Volume Properties
  Accessible surface: 626.893  Positive charged surface: 349.676  Negative charged surface: 277.217  Volume: 365.5
  Hydrophobic surface: 463.801  Hydrophilic surface: 163.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.