MMsINC Database Search


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MMsINC code: MMs02602115

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S

SMILES:

Clc1cc(ccc1)CS(=O)(=O)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H18ClNO3S/c1-2-13-6-8-16(9-7-13)19-17(20)12-23(21,22)11-14-4-3-5-15(18)10-14/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)=62.9597 kcal/mol

Physical Properties
Molecular Weight: 351.854 g/mol	logS: -5.18947	SlogP: 3.72227	Reactive groups: 0

Topological Properties
Globularity: 0.036597	Sterimol/B1: 3.08933	Sterimol/B2: 3.7957	Sterimol/B3: 4.23265
Sterimol/B4: 5.27727	Sterimol/L: 19.4286

Surface and Volume Properties
Accessible surface: 605.245	Positive charged surface: 322.15	Negative charged surface: 283.095	Volume: 314.75
Hydrophobic surface: 494.443	Hydrophilic surface: 110.802

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.