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OTAVA-ZINC01979014

 MMsINC code: MMs02575868
Type: Neutral
Formula: C27H24N6OS
SMILES:   s1c(C(=O)N\N=C/c2ccc(-n3nc(cc3C3CC=CC=C3)-c3ccccc3)cc2)c(nc1
N)C
InChI:   InChI=1/C27H24N6OS/c1-18-25(35-27(28)30-18)26(34)31-29-17-19-12-14-22(15-13-19)33-24(21-10-6-3-7-11-21)16-23(32-33)20-8-4-2-5-9-20/h2-10,12-17,21H,11H2,1H3,(H2,28,30)(H,31,34)/b29-17-/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=161.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.596 g/mol  logS: -6.85071  SlogP: 5.25002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178758  Sterimol/B1: 5.48722  Sterimol/B2: 5.52482  Sterimol/B3: 5.54929
  Sterimol/B4: 6.64381  Sterimol/L: 20.0986 
 
 Surface and Volume Properties
  Accessible surface: 788.788  Positive charged surface: 456.764  Negative charged surface: 332.024  Volume: 453.875
  Hydrophobic surface: 578.401  Hydrophilic surface: 210.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.