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CHEMBRIDGE-ZINC04702315

 MMsINC code: MMs00778589
Type: Neutral
Formula: C14H20ClN3OS
SMILES:   Clc1cc(C)c(NC(=S)NCCN2CCOCC2)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.853 g/mol  logS: -3.72896  SlogP: 2.26702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519722  Sterimol/B1: 2.14526  Sterimol/B2: 3.36584  Sterimol/B3: 4.12198
  Sterimol/B4: 6.58338  Sterimol/L: 18.0455 
 
 Surface and Volume Properties
  Accessible surface: 557.964  Positive charged surface: 361.489  Negative charged surface: 196.475  Volume: 292.375
  Hydrophobic surface: 462.516  Hydrophilic surface: 95.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00778590
CHEMBRIDGE-ZINC04702315