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CHEMBRIDGE-ZINC04702315

 MMsINC code: MMs00778590
Type: Ionized
Formula: C14H21ClN3OS+
SMILES:   Clc1cc(C)c(NC(=S)NCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C14H20ClN3OS/c1-11-10-12(15)2-3-13(11)17-14(20)16-4-5-18-6-8-19-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.861 g/mol  logS: -3.70457  SlogP: 0.84992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040778  Sterimol/B1: 2.09926  Sterimol/B2: 3.04405  Sterimol/B3: 4.0696
  Sterimol/B4: 6.76788  Sterimol/L: 18.5255 
 
 Surface and Volume Properties
  Accessible surface: 581.167  Positive charged surface: 369.928  Negative charged surface: 211.239  Volume: 302
  Hydrophobic surface: 460.11  Hydrophilic surface: 121.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00778589
CHEMBRIDGE-ZINC04702315