MMsINC Database Search


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MMsINC code: MMs00045881

Type: Neutral
Formula: C₈H₇ClFNS

SMILES:

Clc1cc(F)ccc1CC(=S)N

InChI:

InChI=1/C8H7ClFNS/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1103 kcal/mol

Physical Properties
Molecular Weight: 203.668 g/mol	logS: -3.78113	SlogP: 2.30767	Reactive groups: 0

Topological Properties
Globularity: 0.100783	Sterimol/B1: 2.55887	Sterimol/B2: 3.13585	Sterimol/B3: 4.07197
Sterimol/B4: 5.75877	Sterimol/L: 11.074

Surface and Volume Properties
Accessible surface: 356.69	Positive charged surface: 160.717	Negative charged surface: 195.973	Volume: 168.625
Hydrophobic surface: 239.862	Hydrophilic surface: 116.828

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.