MMsINC Database Search


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MMsINC code: MMs00971799

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1CNC(=O)c1sc-2c(c1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C21H17ClN2O2S/c1-2-24-17-10-6-4-8-14(17)19-15(21(24)26)11-18(27-19)20(25)23-12-13-7-3-5-9-16(13)22/h3-11H,2,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6876 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -6.78076	SlogP: 5.245	Reactive groups: 0

Topological Properties
Globularity: 0.0359713	Sterimol/B1: 3.40569	Sterimol/B2: 3.66281	Sterimol/B3: 4.5096
Sterimol/B4: 7.33352	Sterimol/L: 18.0512

Surface and Volume Properties
Accessible surface: 637.06	Positive charged surface: 310.651	Negative charged surface: 326.409	Volume: 357.625
Hydrophobic surface: 537.533	Hydrophilic surface: 99.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.