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FDA-ZINC00001206

 MMsINC code: MMs01724862
Type: Neutral
Formula: C18H19ClN3S+
SMILES:   Clc1cc2c(Sc3c(N=C2N2CC[NH+](CC2)C)cccc3)cc1
InChI:   InChI=1/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.89 g/mol  logS: -5.30004  SlogP: 2.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151243  Sterimol/B1: 3.24093  Sterimol/B2: 4.07312  Sterimol/B3: 5.35678
  Sterimol/B4: 7.7237  Sterimol/L: 14.1516 
 
 Surface and Volume Properties
  Accessible surface: 569.963  Positive charged surface: 359.786  Negative charged surface: 210.178  Volume: 327.125
  Hydrophobic surface: 476.099  Hydrophilic surface: 93.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01724863
FDA-ZINC00001206