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OTAVA-ZINC05374841

 MMsINC code: MMs02594840
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(C(CC)C)C(O)=O)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-3-11(2)15(17(23)24)19-14(21)10-20-16(22)13(26-18(20)25)9-12-7-5-4-6-8-12/h4-9,11,15H,3,10H2,1-2H3,(H,19,21)(H,23,24)/b13-9-/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.65233  SlogP: 2.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470669  Sterimol/B1: 2.58377  Sterimol/B2: 3.77883  Sterimol/B3: 4.37458
  Sterimol/B4: 7.49795  Sterimol/L: 19.6506 
 
 Surface and Volume Properties
  Accessible surface: 637.519  Positive charged surface: 338.21  Negative charged surface: 299.309  Volume: 351.875
  Hydrophobic surface: 370.045  Hydrophilic surface: 267.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02594841
OTAVA-ZINC05374841