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PUBCHEM-ZINC05878969

 MMsINC code: MMs03426013
Type: Neutral
Formula: C19H25ClN4S
SMILES:   Clc1ccc(cc1)CN(Cc1cccnc1)C(=S)NCCCN(C)C
InChI:   InChI=1/C19H25ClN4S/c1-23(2)12-4-11-22-19(25)24(15-17-5-3-10-21-13-17)14-16-6-8-18(20)9-7-16/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.956 g/mol  logS: -4.06353  SlogP: 4.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594335  Sterimol/B1: 3.20838  Sterimol/B2: 4.78668  Sterimol/B3: 4.91435
  Sterimol/B4: 9.27641  Sterimol/L: 16.7811 
 
 Surface and Volume Properties
  Accessible surface: 653.158  Positive charged surface: 427.682  Negative charged surface: 225.476  Volume: 373.375
  Hydrophobic surface: 572.8  Hydrophilic surface: 80.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03426014
PUBCHEM-ZINC05878969