MMsINC Database Search


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MMsINC code: MMs00886108

Type: Neutral
Formula: C₁₈H₁₇ClN₂OS

SMILES:

Clc1cc(ccc1)C(=O)NCCSc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H17ClN2OS/c1-12-17(15-7-2-3-8-16(15)21-12)23-10-9-20-18(22)13-5-4-6-14(19)11-13/h2-8,11,21H,9-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9602 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -5.68433	SlogP: 4.65182	Reactive groups: 0

Topological Properties
Globularity: 0.0813469	Sterimol/B1: 2.19148	Sterimol/B2: 4.62688	Sterimol/B3: 4.6811
Sterimol/B4: 8.10526	Sterimol/L: 17.3938

Surface and Volume Properties
Accessible surface: 608.188	Positive charged surface: 308.419	Negative charged surface: 295.337	Volume: 322.5
Hydrophobic surface: 512.128	Hydrophilic surface: 96.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.