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NCID-ZINC06003786

 MMsINC code: MMs02515093
Type: Ionized
Formula: C18H19N2O5S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)\C=C/c1ccc(OC)cc1
InChI:   InChI=1/C18H20N2O5S/c1-18(2)14(17(23)24)20-15(22)13(16(20)26-18)19-12(21)9-6-10-4-7-11(25-3)8-5-10/h4-9,13-14,16H,1-3H3,(H,19,21)(H,23,24)/p-1/b9-6-/t13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -4.23479  SlogP: 0.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588399  Sterimol/B1: 2.80383  Sterimol/B2: 3.52518  Sterimol/B3: 5.66073
  Sterimol/B4: 5.89136  Sterimol/L: 18.2509 
 
 Surface and Volume Properties
  Accessible surface: 626.57  Positive charged surface: 341.045  Negative charged surface: 256.62  Volume: 340
  Hydrophobic surface: 406.916  Hydrophilic surface: 219.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02515092
NCID-ZINC06003786