MMsINC Database Search


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MMsINC code: MMs02017915

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1CSC1=NCCN1C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H17ClN2O2S/c1-23-15-7-4-6-13(11-15)17(22)21-10-9-20-18(21)24-12-14-5-2-3-8-16(14)19/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.839 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.65635	SlogP: 4.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0383691	Sterimol/B1: 2.50153	Sterimol/B2: 3.61388	Sterimol/B3: 4.71954
Sterimol/B4: 8.07599	Sterimol/L: 17.838

Surface and Volume Properties
Accessible surface: 600.77	Positive charged surface: 365.737	Negative charged surface: 235.032	Volume: 325.375
Hydrophobic surface: 520.984	Hydrophilic surface: 79.786

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.