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OTAVA-ZINC05374866

 MMsINC code: MMs02594862
Type: Neutral
Formula: C16H15N3O5S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NC(CC(=O)N)C(O)=O)C1=S
InChI:   InChI=1/C16H15N3O5S2/c17-12(20)7-10(15(23)24)18-13(21)8-19-14(22)11(26-16(19)25)6-9-4-2-1-3-5-9/h1-6,10H,7-8H2,(H2,17,20)(H,18,21)(H,23,24)/b11-6-/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.444 g/mol  logS: -4.56684  SlogP: 0.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495245  Sterimol/B1: 3.39434  Sterimol/B2: 4.22812  Sterimol/B3: 4.93174
  Sterimol/B4: 5.58982  Sterimol/L: 18.2928 
 
 Surface and Volume Properties
  Accessible surface: 615.364  Positive charged surface: 318.572  Negative charged surface: 296.792  Volume: 327.375
  Hydrophobic surface: 277.387  Hydrophilic surface: 337.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02594863
OTAVA-ZINC05374866