MMsINC Database Search


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MMsINC code: MMs02600233

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1ccc(NC(=O)CSCc2cc(ccc2)C(OCC)=O)cc1

InChI:

InChI=1/C18H18ClNO3S/c1-2-23-18(22)14-5-3-4-13(10-14)11-24-12-17(21)20-16-8-6-15(19)7-9-16/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9495 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -5.78998	SlogP: 4.655	Reactive groups: 0

Topological Properties
Globularity: 0.0348698	Sterimol/B1: 2.93913	Sterimol/B2: 3.6221	Sterimol/B3: 3.79893
Sterimol/B4: 6.37933	Sterimol/L: 21.5672

Surface and Volume Properties
Accessible surface: 656.215	Positive charged surface: 369.086	Negative charged surface: 287.128	Volume: 334.125
Hydrophobic surface: 519.579	Hydrophilic surface: 136.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.