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MMsINC code: MMs01524057

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)NCC=C)C)ccc1

InChI:

InChI=1/C17H17ClN2O3S/c1-3-10-19-17(21)13-6-4-9-16(11-13)24(22,23)20(2)15-8-5-7-14(18)12-15/h3-9,11-12H,1,10H2,2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5962 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -4.49895	SlogP: 3.0809	Reactive groups: 0

Topological Properties
Globularity: 0.0513312	Sterimol/B1: 2.27714	Sterimol/B2: 2.59654	Sterimol/B3: 4.78709
Sterimol/B4: 7.93477	Sterimol/L: 18.4219

Surface and Volume Properties
Accessible surface: 596.687	Positive charged surface: 296.402	Negative charged surface: 300.285	Volume: 324.625
Hydrophobic surface: 438.647	Hydrophilic surface: 158.04

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.