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NCID-ZINC00007106

 MMsINC code: MMs02212920
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3055 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: 0.0837337  Sterimol/B1: 2.39166  Sterimol/B2: 3.21121  Sterimol/B3: 3.47653
  Sterimol/B4: 8.81927  Sterimol/L: 13.8736 
 
 Surface and Volume Properties
  Accessible surface: 534.17  Positive charged surface: 310.534  Negative charged surface: 223.636  Volume: 310.75
  Hydrophobic surface: 388.778  Hydrophilic surface: 145.392
 
 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


MMs02212921
NCID-ZINC00007106