MMsINC Database Search


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MMsINC code: MMs02378893

Type: Neutral
Formula: C₁₀H₁₃ClNS+

SMILES:

Clc1ccc(cc1)C1SCCC[NH2+]1

InChI:

InChI=1/C10H12ClNS/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10,12H,1,6-7H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.10803 kcal/mol

Physical Properties
Molecular Weight: 214.74 g/mol	logS: -3.0585	SlogP: 2.1344	Reactive groups: 0

Topological Properties
Globularity: 0.117119	Sterimol/B1: 2.4983	Sterimol/B2: 3.60839	Sterimol/B3: 3.85029
Sterimol/B4: 5.0453	Sterimol/L: 13.5126

Surface and Volume Properties
Accessible surface: 410.622	Positive charged surface: 238.744	Negative charged surface: 171.877	Volume: 202.125
Hydrophobic surface: 341.229	Hydrophilic surface: 69.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02378894
NCID-ZINC02036363