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ASINEX-ZINC03871700

 MMsINC code: MMs00290892
Type: Ionized
Formula: C16H17N2O4S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -3.74006  SlogP: -0.47393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697248  Sterimol/B1: 2.41644  Sterimol/B2: 4.01672  Sterimol/B3: 4.18218
  Sterimol/B4: 6.67425  Sterimol/L: 16.7432 
 
 Surface and Volume Properties
  Accessible surface: 562.702  Positive charged surface: 273.887  Negative charged surface: 263.923  Volume: 303.5
  Hydrophobic surface: 343.051  Hydrophilic surface: 219.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00290891
ASINEX-ZINC03871700