MMsINC Database Search


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MMsINC code: MMs01669493

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1Sc1ncccc1C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C20H17ClN2O2S/c1-2-25-17-11-5-4-10-16(17)23-19(24)14-8-7-13-22-20(14)26-18-12-6-3-9-15(18)21/h3-13H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.241 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -6.36513	SlogP: 5.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0411936	Sterimol/B1: 3.1416	Sterimol/B2: 3.69856	Sterimol/B3: 4.24897
Sterimol/B4: 8.19395	Sterimol/L: 18.0617

Surface and Volume Properties
Accessible surface: 642.513	Positive charged surface: 369.317	Negative charged surface: 273.195	Volume: 352.125
Hydrophobic surface: 568.257	Hydrophilic surface: 74.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.