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CHEMDIV-ZINC06737144

 MMsINC code: MMs01005308
Type: Ionized
Formula: C19H20ClN4O2S+
SMILES:   Clc1cc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)C)c(OC)cc1
InChI:   InChI=1/C19H19ClN4O2S/c1-24-6-5-13-10(9-24)7-12-16(21)17(27-19(12)23-13)18(25)22-14-8-11(20)3-4-15(14)26-2/h3-4,7-8H,5-6,9,21H2,1-2H3,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.914 g/mol  logS: -5.20398  SlogP: 2.62997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863492  Sterimol/B1: 2.58835  Sterimol/B2: 3.00592  Sterimol/B3: 4.9913
  Sterimol/B4: 5.55865  Sterimol/L: 19.7431 
 
 Surface and Volume Properties
  Accessible surface: 652.972  Positive charged surface: 428.626  Negative charged surface: 218.413  Volume: 358.5
  Hydrophobic surface: 510.043  Hydrophilic surface: 142.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01005307
CHEMDIV-ZINC06737144