MMsINC Database Search


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MMsINC code: MMs00063460

Type: Neutral
Formula: C₁₇H₂₀ClN₂S+

SMILES:

Clc1cc2N(c3c(Sc2cc1)cccc3)CCC[NH+](C)C

InChI:

InChI=1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2589 kcal/mol

Physical Properties
Molecular Weight: 319.88 g/mol	logS: -4.54976	SlogP: 3.4773	Reactive groups: 0

Topological Properties
Globularity: 0.070155	Sterimol/B1: 2.20252	Sterimol/B2: 4.56759	Sterimol/B3: 6.2077
Sterimol/B4: 7.14034	Sterimol/L: 13.6402

Surface and Volume Properties
Accessible surface: 559.509	Positive charged surface: 347.802	Negative charged surface: 211.707	Volume: 314.25
Hydrophobic surface: 461.949	Hydrophilic surface: 97.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00063461
ASINEX-ZINC00044027