MMsINC Database Search


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MMsINC code: MMs02039608

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(ccc1)C(=O)NCCSc1[nH]c(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18ClN3O2S/c1-25-16-7-5-13(6-8-16)17-12-22-19(23-17)26-10-9-21-18(24)14-3-2-4-15(20)11-14/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0665 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.73256	SlogP: 4.2608	Reactive groups: 0

Topological Properties
Globularity: 0.00286979	Sterimol/B1: 2.37531	Sterimol/B2: 2.37689	Sterimol/B3: 3.86637
Sterimol/B4: 5.9886	Sterimol/L: 23.3754

Surface and Volume Properties
Accessible surface: 676.525	Positive charged surface: 386.377	Negative charged surface: 290.147	Volume: 356.5
Hydrophobic surface: 542.073	Hydrophilic surface: 134.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.