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IBS-ZINC01775536

 MMsINC code: MMs01774110
Type: Tautomer
Formula: C22H22N4O3S
SMILES:   s1c(C(=O)C=2C(N(CCCn3ccnc3)C(=O)C=2O)c2ccccc2)c(nc1C)C
InChI:   InChI=1/C22H22N4O3S/c1-14-21(30-15(2)24-14)19(27)17-18(16-7-4-3-5-8-16)26(22(29)20(17)28)11-6-10-25-12-9-23-13-25/h3-5,7-9,12-13,18,28H,6,10-11H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -3.68517  SlogP: 3.98694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214552  Sterimol/B1: 5.18387  Sterimol/B2: 5.85146  Sterimol/B3: 6.18525
  Sterimol/B4: 7.42063  Sterimol/L: 16.1773 
 
 Surface and Volume Properties
  Accessible surface: 700.06  Positive charged surface: 444.198  Negative charged surface: 255.862  Volume: 395.375
  Hydrophobic surface: 555.923  Hydrophilic surface: 144.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01774109
IBS-ZINC01775536