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CHEMBRIDGE-ZINC04952070

 MMsINC code: MMs00814009
Type: Neutral
Formula: C21H18N4O2S
SMILES:   S1\C(=C/c2cn(nc2-c2ccc(OC)cc2C)-c2ccccc2)\C(=O)NC1=N
InChI:   InChI=1/C21H18N4O2S/c1-13-10-16(27-2)8-9-17(13)19-14(11-18-20(26)23-21(22)28-18)12-25(24-19)15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,22,23,26)/b18-11-

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Potential Energy
Epot(MMFF94)=103.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.467 g/mol  logS: -6.36481  SlogP: 3.99499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294691  Sterimol/B1: 2.40636  Sterimol/B2: 3.1769  Sterimol/B3: 3.22956
  Sterimol/B4: 11.2658  Sterimol/L: 17.3623 
 
 Surface and Volume Properties
  Accessible surface: 642.629  Positive charged surface: 361.248  Negative charged surface: 281.381  Volume: 358.375
  Hydrophobic surface: 437.139  Hydrophilic surface: 205.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.