MMsINC Database Search


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MMsINC code: MMs00006161

Type: Neutral
Formula: C₇H₆ClNS

SMILES:

Clc1ccc(cc1)C(=S)N

InChI:

InChI=1/C7H6ClNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1958 kcal/mol

Physical Properties
Molecular Weight: 171.651 g/mol	logS: -3.42468	SlogP: 1.9742	Reactive groups: 0

Topological Properties
Globularity: 0.0278178	Sterimol/B1: 2.18777	Sterimol/B2: 2.89799	Sterimol/B3: 3.3209
Sterimol/B4: 5.05282	Sterimol/L: 11.0626

Surface and Volume Properties
Accessible surface: 338.632	Positive charged surface: 129.418	Negative charged surface: 209.214	Volume: 148.5
Hydrophobic surface: 209.096	Hydrophilic surface: 129.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.