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CHEMBRIDGE-ZINC01191366

 MMsINC code: MMs00684799
Type: Neutral
Formula: C22H20N6O2S
SMILES:   S(CC)c1nc2OC(Nc3c(-c2nn1)cccc3)c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C22H20N6O2S/c1-3-31-22-24-20-18(25-26-22)15-11-7-8-12-16(15)23-19(30-20)17-13(2)27-28(21(17)29)14-9-5-4-6-10-14/h4-12,19,23,29H,3H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.508 g/mol  logS: -6.52571  SlogP: 4.44892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539469  Sterimol/B1: 3.22315  Sterimol/B2: 3.80814  Sterimol/B3: 4.79595
  Sterimol/B4: 7.34775  Sterimol/L: 20.8966 
 
 Surface and Volume Properties
  Accessible surface: 693.171  Positive charged surface: 396.076  Negative charged surface: 294.361  Volume: 395.25
  Hydrophobic surface: 510.819  Hydrophilic surface: 182.352
 
 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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Ions/Tautomers related molecules: no related molecules available.