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OTAVA-ZINC05214231

 MMsINC code: MMs02589208
Type: Ionized
Formula: C18H18NO3S2-
SMILES:   S1\C(=C\C=C\c2ccccc2)\C(=O)N(C(C(CC)C)C(=O)[O-])C1=S
InChI:   InChI=1/C18H19NO3S2/c1-3-12(2)15(17(21)22)19-16(20)14(24-18(19)23)11-7-10-13-8-5-4-6-9-13/h4-12,15H,3H2,1-2H3,(H,21,22)/p-1/b10-7+,14-11-/t12-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -6.55948  SlogP: 2.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498022  Sterimol/B1: 2.44833  Sterimol/B2: 3.10294  Sterimol/B3: 5.4578
  Sterimol/B4: 6.2845  Sterimol/L: 19.4987 
 
 Surface and Volume Properties
  Accessible surface: 616.073  Positive charged surface: 280.83  Negative charged surface: 335.243  Volume: 337.375
  Hydrophobic surface: 389.318  Hydrophilic surface: 226.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02589207
OTAVA-ZINC05214231