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ENAMINE-ZINC05694666

 MMsINC code: MMs01634505
Type: Neutral
Formula: C15H19ClN5S+
SMILES:   Clc1nc(sc1\C=N\N1CC[NH+](CC1)C)Nc1ccccc1
InChI:   InChI=1/C15H18ClN5S/c1-20-7-9-21(10-8-20)17-11-13-14(16)19-15(22-13)18-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,18,19)/p+1/b17-11+

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Potential Energy
Epot(MMFF94)=61.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.871 g/mol  logS: -3.57113  SlogP: 1.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251442  Sterimol/B1: 3.46793  Sterimol/B2: 3.54205  Sterimol/B3: 4.00598
  Sterimol/B4: 5.31398  Sterimol/L: 19.9691 
 
 Surface and Volume Properties
  Accessible surface: 603.497  Positive charged surface: 395.03  Negative charged surface: 208.467  Volume: 315.875
  Hydrophobic surface: 502.133  Hydrophilic surface: 101.364
 
 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


MMs01634506
ENAMINE-ZINC05694666