MMsINC Database Search


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MMsINC code: MMs00219081

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(-n2c(nnc2SCC(OCC)=O)Cc2ccccc2)ccc1

InChI:

InChI=1/C19H18ClN3O2S/c1-2-25-18(24)13-26-19-22-21-17(11-14-7-4-3-5-8-14)23(19)16-10-6-9-15(20)12-16/h3-10,12H,2,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7777 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.42881	SlogP: 4.16667	Reactive groups: 1

Topological Properties
Globularity: 0.0866387	Sterimol/B1: 3.7595	Sterimol/B2: 4.34646	Sterimol/B3: 4.81879
Sterimol/B4: 8.03622	Sterimol/L: 17.5748

Surface and Volume Properties
Accessible surface: 658.559	Positive charged surface: 356.098	Negative charged surface: 302.461	Volume: 354.625
Hydrophobic surface: 530.237	Hydrophilic surface: 128.322

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.