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CHEMSTAR-ZINC04579147

 MMsINC code: MMs01120009
Type: Neutral
Formula: C21H19N3S
SMILES:   S=C(N\N=C(\Cc1ccccc1)/c1ccc(cc1)-c1ccccc1)N
InChI:   InChI=1/C21H19N3S/c22-21(25)24-23-20(15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2,(H3,22,24,25)/b23-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -7.12551  SlogP: 4.13357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572526  Sterimol/B1: 2.20925  Sterimol/B2: 2.47068  Sterimol/B3: 5.02927
  Sterimol/B4: 9.29523  Sterimol/L: 17.5307 
 
 Surface and Volume Properties
  Accessible surface: 613.155  Positive charged surface: 290.548  Negative charged surface: 312.081  Volume: 343.875
  Hydrophobic surface: 463.489  Hydrophilic surface: 149.666
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.