MMsINC Database Search


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MMsINC code: MMs03712689

Type: Neutral
Formula: C₁₅H₁₆ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(C(O)c2ccccc2)C)cc1

InChI:

InChI=1/C15H16ClNO3S/c1-11(15(18)12-5-3-2-4-6-12)17-21(19,20)14-9-7-13(16)8-10-14/h2-11,15,17-18H,1H3/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3181 kcal/mol

Physical Properties
Molecular Weight: 325.816 g/mol	logS: -3.84972	SlogP: 2.8359	Reactive groups: 0

Topological Properties
Globularity: 0.343213	Sterimol/B1: 3.26847	Sterimol/B2: 3.95837	Sterimol/B3: 5.2894
Sterimol/B4: 5.68066	Sterimol/L: 12.5247

Surface and Volume Properties
Accessible surface: 483.884	Positive charged surface: 234.133	Negative charged surface: 249.751	Volume: 286.375
Hydrophobic surface: 363.788	Hydrophilic surface: 120.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.