MMsINC Database Search


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MMsINC code: MMs00817024

Type: Neutral
Formula: C₁₁H₁₅ClNS+

SMILES:

Clc1cc(ccc1)C[NH+]1CCSCC1

InChI:

InChI=1/C11H14ClNS/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8222 kcal/mol

Physical Properties
Molecular Weight: 228.767 g/mol	logS: -3.10695	SlogP: 1.7381	Reactive groups: 0

Topological Properties
Globularity: 0.170993	Sterimol/B1: 2.49121	Sterimol/B2: 2.55022	Sterimol/B3: 4.58141
Sterimol/B4: 5.25039	Sterimol/L: 12.6148

Surface and Volume Properties
Accessible surface: 436.419	Positive charged surface: 260.202	Negative charged surface: 176.217	Volume: 222
Hydrophobic surface: 372.484	Hydrophilic surface: 63.935

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

MMs00817025
CHEMBRIDGE-ZINC04978245