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ASINEX-ZINC01084326

 MMsINC code: MMs00228615
Type: Ionized
Formula: C19H21N2O4S2+
SMILES:   s1cccc1C1N(CC[NH+]2CCOCC2)C(=O)C(=O)C1C(=O)c1sccc1
InChI:   InChI=1/C19H20N2O4S2/c22-17(14-4-2-12-27-14)15-16(13-3-1-11-26-13)21(19(24)18(15)23)6-5-20-7-9-25-10-8-20/h1-4,11-12,15-16H,5-10H2/p+1/t15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.53926  SlogP: 0.7717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959071  Sterimol/B1: 2.68869  Sterimol/B2: 2.76641  Sterimol/B3: 5.94142
  Sterimol/B4: 9.73229  Sterimol/L: 16.881 
 
 Surface and Volume Properties
  Accessible surface: 644.88  Positive charged surface: 363.805  Negative charged surface: 281.075  Volume: 364.875
  Hydrophobic surface: 517.763  Hydrophilic surface: 127.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00228611
ASINEX-ZINC01084326