MMsINC Database Search


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MMsINC code: MMs02130693

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)c(cc1)C(OC)=O

InChI:

InChI=1/C15H14ClNO4S/c1-10-3-6-12(7-4-10)22(19,20)17-14-9-11(16)5-8-13(14)15(18)21-2/h3-9,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9201 kcal/mol

Physical Properties
Molecular Weight: 339.799 g/mol	logS: -4.63666	SlogP: 3.23582	Reactive groups: 0

Topological Properties
Globularity: 0.283735	Sterimol/B1: 2.37876	Sterimol/B2: 3.82901	Sterimol/B3: 7.04246
Sterimol/B4: 7.85116	Sterimol/L: 13.0709

Surface and Volume Properties
Accessible surface: 540.107	Positive charged surface: 281.497	Negative charged surface: 258.609	Volume: 289.375
Hydrophobic surface: 440.282	Hydrophilic surface: 99.825

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.