MMsINC Database Search


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MMsINC code: MMs00006380

Type: Neutral
Formula: C₇H₆ClNS

SMILES:

Clc1ccccc1C(=S)N

InChI:

InChI=1/C7H6ClNS/c8-6-4-2-1-3-5(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)=89.6842 kcal/mol

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

Topological Properties
Globularity: 0.00112032	Sterimol/B1: 2.19008	Sterimol/B2: 2.47592	Sterimol/B3: 2.50144
Sterimol/B4: 6.29907	Sterimol/L: 9.85752

Surface and Volume Properties
Accessible surface: 325.088	Positive charged surface: 140.1	Negative charged surface: 184.988	Volume: 147
Hydrophobic surface: 206.937	Hydrophilic surface: 118.151

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.