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PUBCHEM-ZINC02401637

 MMsINC code: MMs02887247
Type: Neutral
Formula: C21H16N2O3S2
SMILES:   S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S
InChI:   InChI=1/C21H16N2O3S2/c1-22-12-14(15-9-5-6-10-16(15)22)11-17-19(24)23(21(27)28-17)18(20(25)26)13-7-3-2-4-8-13/h2-12,18H,1H3,(H,25,26)/b17-11+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -6.1856  SlogP: 4.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254538  Sterimol/B1: 2.12204  Sterimol/B2: 5.35421  Sterimol/B3: 5.82734
  Sterimol/B4: 7.15983  Sterimol/L: 14.2424 
 
 Surface and Volume Properties
  Accessible surface: 629.35  Positive charged surface: 307.548  Negative charged surface: 317.053  Volume: 360.875
  Hydrophobic surface: 429.993  Hydrophilic surface: 199.357
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02887248
PUBCHEM-ZINC02401637