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NCID-ZINC01624808

 MMsINC code: MMs02271764
Type: Neutral
Formula: C16H21ClN3S+
SMILES:   Clc1c2C[NH+](CC=C(C)C)C(CN3c2c(NC3=S)cc1)C
InChI:   InChI=1/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.884 g/mol  logS: -5.16857  SlogP: 2.8764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211319  Sterimol/B1: 2.37292  Sterimol/B2: 3.00704  Sterimol/B3: 4.85308
  Sterimol/B4: 8.48204  Sterimol/L: 13.7882 
 
 Surface and Volume Properties
  Accessible surface: 531.851  Positive charged surface: 313.05  Negative charged surface: 218.802  Volume: 311.375
  Hydrophobic surface: 397.972  Hydrophilic surface: 133.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02271765
NCID-ZINC01624808