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PUBCHEM-ZINC05835506

 MMsINC code: MMs03407793
Type: Ionized
Formula: C19H21Cl2N4S+
SMILES:   Clc1cc(Sc2n(Cc3ncccc3)c(nc2C(C)C)C[NH3+])cc(Cl)c1
InChI:   InChI=1/C19H20Cl2N4S/c1-12(2)18-19(26-16-8-13(20)7-14(21)9-16)25(17(10-22)24-18)11-15-5-3-4-6-23-15/h3-9,12H,10-11,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.377 g/mol  logS: -5.36017  SlogP: 5.1825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19148  Sterimol/B1: 2.8392  Sterimol/B2: 4.01746  Sterimol/B3: 5.68313
  Sterimol/B4: 7.29006  Sterimol/L: 15.5874 
 
 Surface and Volume Properties
  Accessible surface: 639.257  Positive charged surface: 360.968  Negative charged surface: 278.289  Volume: 373.875
  Hydrophobic surface: 539.02  Hydrophilic surface: 100.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03407792
PUBCHEM-ZINC05835506