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OTAVA-ZINC05374058

 MMsINC code: MMs02594197
Type: Neutral
Formula: C16H11NO3S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(c2cc(C(O)=O)c(cc2)C)C1=S
InChI:   InChI=1/C16H11NO3S3/c1-9-4-5-10(7-12(9)15(19)20)17-14(18)13(23-16(17)21)8-11-3-2-6-22-11/h2-8H,1H3,(H,19,20)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -6.3118  SlogP: 4.16052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149556  Sterimol/B1: 3.45871  Sterimol/B2: 3.57106  Sterimol/B3: 5.87671
  Sterimol/B4: 7.61186  Sterimol/L: 14.329 
 
 Surface and Volume Properties
  Accessible surface: 555.055  Positive charged surface: 245.683  Negative charged surface: 309.372  Volume: 303.25
  Hydrophobic surface: 344.099  Hydrophilic surface: 210.956
 
 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


MMs02594198
OTAVA-ZINC05374058