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PUBCHEM-ZINC03198597

 MMsINC code: MMs03007287
Type: Neutral
Formula: C30H22N4S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=CC(C=C2C)=C(C#N)c2sc3c(n2)cccc3)C)
cc1)C
InChI:   InChI=1/C30H22N4S2/c1-18-8-13-26-28(14-18)36-29(32-26)21-9-11-23(12-10-21)34-19(2)15-22(16-20(34)3)24(17-31)30-33-25-6-4-5-7-27(25)35-30/h4-16H,1-3H3

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Potential Energy
Epot(MMFF94)=145.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.666 g/mol  logS: -9.65048  SlogP: 8.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239656  Sterimol/B1: 3.30299  Sterimol/B2: 4.44838  Sterimol/B3: 4.55834
  Sterimol/B4: 7.77028  Sterimol/L: 24.4263 
 
 Surface and Volume Properties
  Accessible surface: 801.984  Positive charged surface: 405.217  Negative charged surface: 391.317  Volume: 477.125
  Hydrophobic surface: 693.635  Hydrophilic surface: 108.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.