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OTAVA-ZINC01930619

 MMsINC code: MMs02568478
Type: Ionized
Formula: C18H17N2O3S-
SMILES:   s1cc(c2c1N=CN(C(CC)C(=O)[O-])C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C18H18N2O3S/c1-3-11-5-7-12(8-6-11)13-9-24-16-15(13)17(21)20(10-19-16)14(4-2)18(22)23/h5-10,14H,3-4H2,1-2H3,(H,22,23)/p-1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -6.14754  SlogP: 2.62157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087118  Sterimol/B1: 3.27406  Sterimol/B2: 3.37936  Sterimol/B3: 5.19821
  Sterimol/B4: 7.00971  Sterimol/L: 16.3084 
 
 Surface and Volume Properties
  Accessible surface: 576.88  Positive charged surface: 310.875  Negative charged surface: 266.004  Volume: 317.375
  Hydrophobic surface: 406.148  Hydrophilic surface: 170.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02568477
OTAVA-ZINC01930619