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MMsINC code: MMs00872276

Type: Neutral
Formula: C₁₉H₁₈ClNOS

SMILES:

Clc1cc2c(NC(=O)C(SCCCC)=C2c2ccccc2)cc1

InChI:

InChI=1/C19H18ClNOS/c1-2-3-11-23-18-17(13-7-5-4-6-8-13)15-12-14(20)9-10-16(15)21-19(18)22/h4-10,12H,2-3,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2268 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -6.8286	SlogP: 5.40209	Reactive groups: 0

Topological Properties
Globularity: 0.0842725	Sterimol/B1: 3.05626	Sterimol/B2: 4.36236	Sterimol/B3: 4.82817
Sterimol/B4: 7.16386	Sterimol/L: 16.6341

Surface and Volume Properties
Accessible surface: 591.343	Positive charged surface: 330.787	Negative charged surface: 260.556	Volume: 325.5
Hydrophobic surface: 491.952	Hydrophilic surface: 99.391

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.