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OTAVA-ZINC05374835

 MMsINC code: MMs02594832
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-11(2)8-13(17(23)24)19-15(21)10-20-16(22)14(26-18(20)25)9-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,19,21)(H,23,24)/b14-9-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.96578  SlogP: 2.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044724  Sterimol/B1: 3.64895  Sterimol/B2: 3.98441  Sterimol/B3: 4.13171
  Sterimol/B4: 6.81468  Sterimol/L: 19.086 
 
 Surface and Volume Properties
  Accessible surface: 645.467  Positive charged surface: 338.46  Negative charged surface: 307.008  Volume: 352.375
  Hydrophobic surface: 362.528  Hydrophilic surface: 282.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02594833
OTAVA-ZINC05374835