MMsINC Database Search


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MMsINC code: MMs02110600

Type: Neutral
Formula: C₈H₇Cl₂NOS

SMILES:

Clc1cc(Cl)ccc1OCC(=S)N

InChI:

InChI=1/C8H7Cl2NOS/c9-5-1-2-7(6(10)3-5)12-4-8(11)13/h1-3H,4H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6755 kcal/mol

Physical Properties
Molecular Weight: 236.122 g/mol	logS: -4.23579	SlogP: 2.6583	Reactive groups: 0

Topological Properties
Globularity: 0.00984562	Sterimol/B1: 2.37447	Sterimol/B2: 2.37564	Sterimol/B3: 2.53926
Sterimol/B4: 6.44466	Sterimol/L: 13.2929

Surface and Volume Properties
Accessible surface: 405.768	Positive charged surface: 157.984	Negative charged surface: 247.783	Volume: 189.5
Hydrophobic surface: 272.937	Hydrophilic surface: 132.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.