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IBS-ZINC05149722

 MMsINC code: MMs01924530
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(C(CC)C(O)=O)C1=S
InChI:   InChI=1/C17H16N2O3S2/c1-3-12(16(21)22)19-15(20)14(24-17(19)23)8-10-9-18(2)13-7-5-4-6-11(10)13/h4-9,12H,3H2,1-2H3,(H,21,22)/b14-8-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.94668  SlogP: 3.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559633  Sterimol/B1: 2.42824  Sterimol/B2: 3.30183  Sterimol/B3: 5.21356
  Sterimol/B4: 6.36874  Sterimol/L: 16.4316 
 
 Surface and Volume Properties
  Accessible surface: 571.299  Positive charged surface: 292.476  Negative charged surface: 273.061  Volume: 318
  Hydrophobic surface: 348.964  Hydrophilic surface: 222.335
 
 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


MMs01924531
IBS-ZINC05149722