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OTAVA-ZINC04341264

 MMsINC code: MMs02583607
Type: Neutral
Formula: C18H13NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)N(c2ccc(cc2)C(O)=O)C1=S
InChI:   InChI=1/C18H13NO3S2/c1-11-2-4-12(5-3-11)10-15-16(20)19(18(23)24-15)14-8-6-13(7-9-14)17(21)22/h2-10H,1H3,(H,21,22)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -6.50513  SlogP: 4.09902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775082  Sterimol/B1: 2.25218  Sterimol/B2: 3.60211  Sterimol/B3: 3.85208
  Sterimol/B4: 8.92058  Sterimol/L: 15.0849 
 
 Surface and Volume Properties
  Accessible surface: 580.108  Positive charged surface: 277.289  Negative charged surface: 302.818  Volume: 314.25
  Hydrophobic surface: 357.355  Hydrophilic surface: 222.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02583608
OTAVA-ZINC04341264