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PUBCHEM-ZINC02934091

 MMsINC code: MMs02962278
Type: Ionized
Formula: C19H26ClN4S+
SMILES:   Clc1cc(NC(=S)N(C(C)c2cccnc2)CC[NH+](C)C)c(cc1)C
InChI:   InChI=1/C19H25ClN4S/c1-14-7-8-17(20)12-18(14)22-19(25)24(11-10-23(3)4)15(2)16-6-5-9-21-13-16/h5-9,12-13,15H,10-11H2,1-4H3,(H,22,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.964 g/mol  logS: -4.38101  SlogP: 3.04342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223022  Sterimol/B1: 2.19143  Sterimol/B2: 2.73148  Sterimol/B3: 7.07312
  Sterimol/B4: 7.978  Sterimol/L: 15.8596 
 
 Surface and Volume Properties
  Accessible surface: 643.023  Positive charged surface: 399.198  Negative charged surface: 243.825  Volume: 379.375
  Hydrophobic surface: 508.008  Hydrophilic surface: 135.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02962277
PUBCHEM-ZINC02934091