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CHEMBLOCK-ZINC03671135

 MMsINC code: MMs00540099
Type: Tautomer
Formula: C27H18N2S
SMILES:   s1c2cc(ccc2c2c1cccc2)-c1nc([nH]c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H18N2S/c1-3-9-18(10-4-1)25-26(29-27(28-25)19-11-5-2-6-12-19)20-15-16-22-21-13-7-8-14-23(21)30-24(22)17-20/h1-17H,(H,28,29)

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Potential Energy
Epot(MMFF94)=99.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.521 g/mol  logS: -10.8122  SlogP: 7.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261009  Sterimol/B1: 2.45642  Sterimol/B2: 2.86724  Sterimol/B3: 3.34023
  Sterimol/B4: 10.8124  Sterimol/L: 18.9783 
 
 Surface and Volume Properties
  Accessible surface: 679.464  Positive charged surface: 343.21  Negative charged surface: 324.774  Volume: 391.625
  Hydrophobic surface: 659.288  Hydrophilic surface: 20.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00540098
CHEMBLOCK-ZINC03671135