MMsINC Database Search


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MMsINC code: MMs00596689

Type: Neutral
Formula: C₁₉H₁₆ClNOS

SMILES:

Clc1cc(ccc1)CSCC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16ClNOS/c20-17-7-3-4-14(10-17)12-23-13-19(22)21-18-9-8-15-5-1-2-6-16(15)11-18/h1-11H,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4641 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -6.95892	SlogP: 5.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0384889	Sterimol/B1: 3.38768	Sterimol/B2: 4.10296	Sterimol/B3: 4.60185
Sterimol/B4: 4.63471	Sterimol/L: 19.532

Surface and Volume Properties
Accessible surface: 618.171	Positive charged surface: 307.799	Negative charged surface: 298.889	Volume: 319
Hydrophobic surface: 540.872	Hydrophilic surface: 77.299

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.