MMsINC Database Search


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MMsINC code: MMs00087609

Type: Neutral
Formula: C₁₅H₁₆ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C15H16ClNO3S/c1-20-14-6-2-12(3-7-14)10-11-17-21(18,19)15-8-4-13(16)5-9-15/h2-9,17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7641 kcal/mol

Physical Properties
Molecular Weight: 325.816 g/mol	logS: -3.8369	SlogP: 2.86957	Reactive groups: 0

Topological Properties
Globularity: 0.0846155	Sterimol/B1: 3.34501	Sterimol/B2: 3.73042	Sterimol/B3: 4.26121
Sterimol/B4: 6.38942	Sterimol/L: 15.1874

Surface and Volume Properties
Accessible surface: 560.298	Positive charged surface: 295.703	Negative charged surface: 264.595	Volume: 288.5
Hydrophobic surface: 465.75	Hydrophilic surface: 94.548

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.