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ENAMINE-ZINC03312278

 MMsINC code: MMs01364715
Type: Neutral
Formula: C18H21ClN5S2+
SMILES:   Clc1cc(N2CC[NH+](CC2)CN2N=C(NC2=S)c2sccc2)c(cc1)C
InChI:   InChI=1/C18H20ClN5S2/c1-13-4-5-14(19)11-15(13)23-8-6-22(7-9-23)12-24-18(25)20-17(21-24)16-3-2-10-26-16/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.986 g/mol  logS: -5.39506  SlogP: 1.92422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680637  Sterimol/B1: 2.52812  Sterimol/B2: 2.96545  Sterimol/B3: 5.43463
  Sterimol/B4: 8.26843  Sterimol/L: 18.9187 
 
 Surface and Volume Properties
  Accessible surface: 647.528  Positive charged surface: 333.86  Negative charged surface: 313.668  Volume: 367.125
  Hydrophobic surface: 513.987  Hydrophilic surface: 133.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01364716
ENAMINE-ZINC03312278