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ENAMINE-ZINC03495149

 MMsINC code: MMs01473446
Type: Neutral
Formula: C15H13ClN2O5S
SMILES:   Clc1ccc(cc1)CCNC(=O)COC(=O)c1sc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H13ClN2O5S/c16-11-3-1-10(2-4-11)7-8-17-13(19)9-23-15(20)12-5-6-14(24-12)18(21)22/h1-6H,7-9H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.797 g/mol  logS: -5.411  SlogP: 2.82537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284261  Sterimol/B1: 2.42073  Sterimol/B2: 4.27944  Sterimol/B3: 4.81688
  Sterimol/B4: 5.29358  Sterimol/L: 21.1652 
 
 Surface and Volume Properties
  Accessible surface: 617.525  Positive charged surface: 265.944  Negative charged surface: 351.581  Volume: 306.5
  Hydrophobic surface: 437.489  Hydrophilic surface: 180.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.