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CHEMDIV-ZINC02939365

 MMsINC code: MMs00894622
Type: Ionized
Formula: C18H21ClN4O5S2
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)Nc2ccc(S(=O)([O-])=[NH]
)cc2)cc1
InChI:   InChI=1/C18H21ClN4O5S2/c19-14-1-5-17(6-2-14)30(27,28)23-11-9-22(10-12-23)13-18(24)21-15-3-7-16(8-4-15)29(20,25)26/h1-8H,9-13H2,(H3,20,21,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.974 g/mol  logS: -4.3025  SlogP: -0.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493311  Sterimol/B1: 3.73711  Sterimol/B2: 4.45129  Sterimol/B3: 5.40394
  Sterimol/B4: 5.57846  Sterimol/L: 19.9552 
 
 Surface and Volume Properties
  Accessible surface: 707.358  Positive charged surface: 343.406  Negative charged surface: 363.952  Volume: 393.75
  Hydrophobic surface: 479.408  Hydrophilic surface: 227.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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: 0
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Parent related molecule:


MMs00894621
CHEMDIV-ZINC02939365