MMsINC Database Search


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MMsINC code: MMs02597517

Type: Neutral
Formula: C₁₇H₁₈ClNOS

SMILES:

Clc1ccccc1CSCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H18ClNOS/c1-2-13-7-9-15(10-8-13)19-17(20)12-21-11-14-5-3-4-6-16(14)18/h3-10H,2,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6368 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -6.07018	SlogP: 5.04067	Reactive groups: 0

Topological Properties
Globularity: 0.0366033	Sterimol/B1: 2.78593	Sterimol/B2: 4.05526	Sterimol/B3: 4.33102
Sterimol/B4: 5.23985	Sterimol/L: 19.3878

Surface and Volume Properties
Accessible surface: 592.227	Positive charged surface: 336.308	Negative charged surface: 255.919	Volume: 307.625
Hydrophobic surface: 496.192	Hydrophilic surface: 96.035

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

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Ions/Tautomers related molecules: no related molecules available.