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PUBCHEM-ZINC04215221

 MMsINC code: MMs03102132
Type: Neutral
Formula: C18H18N2O6S
SMILES:   S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.416 g/mol  logS: -3.82168  SlogP: 0.53077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471413  Sterimol/B1: 2.31634  Sterimol/B2: 2.71304  Sterimol/B3: 4.98103
  Sterimol/B4: 7.60277  Sterimol/L: 19.7783 
 
 Surface and Volume Properties
  Accessible surface: 640.844  Positive charged surface: 353.927  Negative charged surface: 252.507  Volume: 338.75
  Hydrophobic surface: 398.607  Hydrophilic surface: 242.237
 
 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


MMs03102133
PUBCHEM-ZINC04215221