MMsINC Database Search


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MMsINC code: MMs00816573

Type: Neutral
Formula: C₁₁H₁₅ClNS+

SMILES:

Clc1ccccc1C[NH+]1CCSCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9839 kcal/mol

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

Topological Properties
Globularity: 0.193594	Sterimol/B1: 3.00765	Sterimol/B2: 3.27778	Sterimol/B3: 4.16386
Sterimol/B4: 5.09479	Sterimol/L: 12.5022

Surface and Volume Properties
Accessible surface: 417.339	Positive charged surface: 257.227	Negative charged surface: 160.112	Volume: 218.625
Hydrophobic surface: 357.321	Hydrophilic surface: 60.018

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

MMs00816574
CHEMBRIDGE-ZINC04977533