MMsINC Database Search


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MMsINC code: MMs01653429

Type: Neutral
Formula: C₁₆H₁₂ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N2C(=O)c3c(cc(C)c(c3)C)C2=O)cc1

InChI:

InChI=1/C16H12ClNO4S/c1-9-7-13-14(8-10(9)2)16(20)18(15(13)19)23(21,22)12-5-3-11(17)4-6-12/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1168 kcal/mol

Physical Properties
Molecular Weight: 349.794 g/mol	logS: -5.66381	SlogP: 2.94174	Reactive groups: 0

Topological Properties
Globularity: 0.107159	Sterimol/B1: 2.55194	Sterimol/B2: 4.38706	Sterimol/B3: 5.0848
Sterimol/B4: 5.44343	Sterimol/L: 15.3118

Surface and Volume Properties
Accessible surface: 535.802	Positive charged surface: 226.688	Negative charged surface: 309.114	Volume: 289.125
Hydrophobic surface: 416.021	Hydrophilic surface: 119.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.