MMsINC Database Search


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MMsINC code: MMs02974485

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S

SMILES:

Clc1ccc(SCCNC(=O)COc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H18ClNO3S/c1-21-14-4-6-15(7-5-14)22-12-17(20)19-10-11-23-16-8-2-13(18)3-9-16/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1501 kcal/mol

Physical Properties
Molecular Weight: 351.854 g/mol	logS: -5.20824	SlogP: 3.6359	Reactive groups: 0

Topological Properties
Globularity: 0.00495087	Sterimol/B1: 2.37463	Sterimol/B2: 2.3789	Sterimol/B3: 2.82976
Sterimol/B4: 6.51701	Sterimol/L: 21.6216

Surface and Volume Properties
Accessible surface: 641.147	Positive charged surface: 364.424	Negative charged surface: 276.723	Volume: 324.125
Hydrophobic surface: 534.355	Hydrophilic surface: 106.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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.