MMsINC Database Search


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MMsINC code: MMs00140401

Type: Neutral
Formula: C₁₆H₁₈ClNO₂S

SMILES:

Clc1c2c(sc1C(=O)N1CCC(CC1)C)cc(OC)cc2

InChI:

InChI=1/C16H18ClNO2S/c1-10-5-7-18(8-6-10)16(19)15-14(17)12-4-3-11(20-2)9-13(12)21-15/h3-4,9-10H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6405 kcal/mol

Physical Properties
Molecular Weight: 323.844 g/mol	logS: -5.13241	SlogP: 4.4354	Reactive groups: 0

Topological Properties
Globularity: 0.0646058	Sterimol/B1: 2.55183	Sterimol/B2: 2.60073	Sterimol/B3: 5.01425
Sterimol/B4: 6.34063	Sterimol/L: 16.879

Surface and Volume Properties
Accessible surface: 538.53	Positive charged surface: 338.517	Negative charged surface: 194.432	Volume: 294.125
Hydrophobic surface: 480.24	Hydrophilic surface: 58.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.