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NIH-ZINC04102120

 MMsINC code: MMs02531606
Type: Neutral
Formula: C22H26N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1ccc(cc1)C)c1c(n[nH]c1C)C
InChI:   InChI=1/C22H26N4O4S/c1-15-9-11-19(12-10-15)26(31(28,29)22-16(2)24-25-17(22)3)14-21(27)23-13-18-7-5-6-8-20(18)30-4/h5-12H,13-14H2,1-4H3,(H,23,27)(H,24,25)

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Potential Energy
Epot(MMFF94)=102.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.54 g/mol  logS: -4.64989  SlogP: 3.12166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912801  Sterimol/B1: 2.10286  Sterimol/B2: 3.68571  Sterimol/B3: 4.10042
  Sterimol/B4: 11.2141  Sterimol/L: 17.5581 
 
 Surface and Volume Properties
  Accessible surface: 714.361  Positive charged surface: 460.057  Negative charged surface: 254.305  Volume: 409.375
  Hydrophobic surface: 566.01  Hydrophilic surface: 148.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.