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NCID-ZINC04742455

 MMsINC code: MMs02399080
Type: Ionized
Formula: C17H19N2O5S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(OC)c1ccccc1
InChI:   InChI=1/C17H20N2O5S/c1-17(2)12(16(22)23)19-14(21)10(15(19)25-17)18-13(20)11(24-3)9-7-5-4-6-8-9/h4-8,10-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t10-,11-,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -3.82123  SlogP: -0.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139998  Sterimol/B1: 3.52047  Sterimol/B2: 3.76604  Sterimol/B3: 4.39972
  Sterimol/B4: 6.6834  Sterimol/L: 14.478 
 
 Surface and Volume Properties
  Accessible surface: 599.645  Positive charged surface: 324.336  Negative charged surface: 244.126  Volume: 327.375
  Hydrophobic surface: 385.692  Hydrophilic surface: 213.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02399079
NCID-ZINC04742455