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APOLLO-ZINC02380486

 MMsINC code: MMs00051571
Type: Ionized
Formula: C14H19ClN3O4S+
SMILES:   ClCC(=O)N1CC[NH+](CC1)CC(=O)Nc1sccc1C(OC)=O
InChI:   InChI=1/C14H18ClN3O4S/c1-22-14(21)10-2-7-23-13(10)16-11(19)9-17-3-5-18(6-4-17)12(20)8-15/h2,7H,3-6,8-9H2,1H3,(H,16,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.842 g/mol  logS: -2.78791  SlogP: -0.5609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100203  Sterimol/B1: 2.30925  Sterimol/B2: 3.2599  Sterimol/B3: 4.51724
  Sterimol/B4: 7.6558  Sterimol/L: 16.6903 
 
 Surface and Volume Properties
  Accessible surface: 601.535  Positive charged surface: 379.988  Negative charged surface: 221.547  Volume: 314.375
  Hydrophobic surface: 407.225  Hydrophilic surface: 194.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00051570
APOLLO-ZINC02380486