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MMsINC code: MMs01265678

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₃S+

SMILES:

Clc1cc(Cl)ccc1NC(=S)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H21Cl2N3S/c20-15-6-7-18(17(21)12-15)23-19(25)22-16-8-10-24(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H2,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6327 kcal/mol

Physical Properties
Molecular Weight: 395.378 g/mol	logS: -6.30719	SlogP: 3.7937	Reactive groups: 0

Topological Properties
Globularity: 0.0617678	Sterimol/B1: 2.41452	Sterimol/B2: 3.28676	Sterimol/B3: 5.77691
Sterimol/B4: 6.46514	Sterimol/L: 20.063

Surface and Volume Properties
Accessible surface: 663.287	Positive charged surface: 345.388	Negative charged surface: 317.9	Volume: 368.25
Hydrophobic surface: 569.193	Hydrophilic surface: 94.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01265679
ENAMINE-ZINC02636073