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MMsINC code: MMs03808140

Type: Neutral
Formula: C₁₆H₁₂ClNOS

SMILES:

Clc1cc2c(cc1)C(=O)N1CCSC12c1ccccc1

InChI:

InChI=1/C16H12ClNOS/c17-12-6-7-13-14(10-12)16(11-4-2-1-3-5-11)18(15(13)19)8-9-20-16/h1-7,10H,8-9H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8553 kcal/mol

Physical Properties
Molecular Weight: 301.797 g/mol	logS: -5.24629	SlogP: 4.0552	Reactive groups: 0

Topological Properties
Globularity: 0.305687	Sterimol/B1: 2.86523	Sterimol/B2: 3.41958	Sterimol/B3: 5.03984
Sterimol/B4: 7.22402	Sterimol/L: 11.8425

Surface and Volume Properties
Accessible surface: 484.901	Positive charged surface: 235.012	Negative charged surface: 249.889	Volume: 270.375
Hydrophobic surface: 415.536	Hydrophilic surface: 69.365

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