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PUBCHEM-ZINC05667975

 MMsINC code: MMs03340778
Type: Ionized
Formula: C13H14ClN4O2S-
SMILES:   Clc1cc(NCc2nnc(SCC(=O)[O-])n2CC)ccc1
InChI:   InChI=1/C13H15ClN4O2S/c1-2-18-11(16-17-13(18)21-8-12(19)20)7-15-10-5-3-4-9(14)6-10/h3-6,15H,2,7-8H2,1H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.8 g/mol  logS: -4.2145  SlogP: 1.9383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721368  Sterimol/B1: 2.15147  Sterimol/B2: 2.78561  Sterimol/B3: 4.27178
  Sterimol/B4: 6.08832  Sterimol/L: 17.4728 
 
 Surface and Volume Properties
  Accessible surface: 556.629  Positive charged surface: 255.887  Negative charged surface: 300.742  Volume: 286.25
  Hydrophobic surface: 351.374  Hydrophilic surface: 205.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03340777
PUBCHEM-ZINC05667975