MMsINC Database Search


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MMsINC code: MMs00281989

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCC=C)ccc1

InChI:

InChI=1/C17H17ClN2O3S/c1-2-11-19-17(21)13-20(15-8-6-7-14(18)12-15)24(22,23)16-9-4-3-5-10-16/h2-10,12H,1,11,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9573 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -4.52539	SlogP: 2.8375	Reactive groups: 0

Topological Properties
Globularity: 0.224279	Sterimol/B1: 3.87427	Sterimol/B2: 4.27205	Sterimol/B3: 6.09508
Sterimol/B4: 8.11296	Sterimol/L: 13.9404

Surface and Volume Properties
Accessible surface: 585.312	Positive charged surface: 289.84	Negative charged surface: 295.473	Volume: 325.625
Hydrophobic surface: 434.88	Hydrophilic surface: 150.432

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.