MMsINC Database Search


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MMsINC code: MMs01302705

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2758 kcal/mol

Physical Properties
Molecular Weight: 339.799 g/mol	logS: -4.69825	SlogP: 3.45584	Reactive groups: 0

Topological Properties
Globularity: 0.259152	Sterimol/B1: 4.06296	Sterimol/B2: 4.10718	Sterimol/B3: 4.66427
Sterimol/B4: 6.53953	Sterimol/L: 12.833

Surface and Volume Properties
Accessible surface: 528.731	Positive charged surface: 261.729	Negative charged surface: 267.001	Volume: 286.125
Hydrophobic surface: 364.471	Hydrophilic surface: 164.26

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01302706
ENAMINE-ZINC03195240