MMsINC Database Search


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MMsINC code: MMs00513903

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1c2CCN(S(=O)(=O)c3ccc(NC(=O)C)cc3)Cc2ccc1

InChI:

InChI=1/C17H17ClN2O3S/c1-12(21)19-14-5-7-15(8-6-14)24(22,23)20-10-9-16-13(11-20)3-2-4-17(16)18/h2-8H,9-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8072 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -4.19395	SlogP: 3.31177	Reactive groups: 0

Topological Properties
Globularity: 0.0417703	Sterimol/B1: 2.54289	Sterimol/B2: 3.72068	Sterimol/B3: 4.85876
Sterimol/B4: 5.01227	Sterimol/L: 18.1329

Surface and Volume Properties
Accessible surface: 576.298	Positive charged surface: 300.694	Negative charged surface: 275.604	Volume: 315.125
Hydrophobic surface: 469.35	Hydrophilic surface: 106.948

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.