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COMGENEX-ZINC04735401

 MMsINC code: MMs01156595
Type: Ionized
Formula: C16H20ClN4O2S+
SMILES:   Clc1cc(ccc1)C(=O)N(CC(=O)Nc1sccn1)CC[NH+](C)C
InChI:   InChI=1/C16H19ClN4O2S/c1-20(2)7-8-21(11-14(22)19-16-18-6-9-24-16)15(23)12-4-3-5-13(17)10-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.881 g/mol  logS: -3.50061  SlogP: 1.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713574  Sterimol/B1: 3.0343  Sterimol/B2: 3.53941  Sterimol/B3: 3.63304
  Sterimol/B4: 10.1803  Sterimol/L: 15.726 
 
 Surface and Volume Properties
  Accessible surface: 625.728  Positive charged surface: 389.764  Negative charged surface: 235.965  Volume: 337.625
  Hydrophobic surface: 477.568  Hydrophilic surface: 148.16
 
 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:


MMs01156594
COMGENEX-ZINC04735401