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ASINEX-ZINC04276404

 MMsINC code: MMs00322460
Type: Ionized
Formula: C17H18NO4S-
SMILES:   S(C1CC(=O)N(C1=O)C1CCCCC1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H19NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,21,22)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -4.59192  SlogP: 1.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127803  Sterimol/B1: 2.67384  Sterimol/B2: 3.14751  Sterimol/B3: 5.02521
  Sterimol/B4: 6.81399  Sterimol/L: 14.0929 
 
 Surface and Volume Properties
  Accessible surface: 526.536  Positive charged surface: 312.577  Negative charged surface: 213.959  Volume: 301.5
  Hydrophobic surface: 389.051  Hydrophilic surface: 137.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00322459
ASINEX-ZINC04276404