MMsINC Database Search


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MMsINC code: MMs01014756

Type: Neutral
Formula: C₁₇H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)c2c3c(n(CC)c2C(O)=O)cccc3)cc1

InChI:

InChI=1/C17H14ClNO4S/c1-2-19-14-6-4-3-5-13(14)16(15(19)17(20)21)24(22,23)12-9-7-11(18)8-10-12/h3-10H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.717 kcal/mol

Physical Properties
Molecular Weight: 363.821 g/mol	logS: -4.71716	SlogP: 4.112	Reactive groups: 0

Topological Properties
Globularity: 0.130296	Sterimol/B1: 4.10179	Sterimol/B2: 4.15469	Sterimol/B3: 4.58249
Sterimol/B4: 7.39653	Sterimol/L: 14.7142

Surface and Volume Properties
Accessible surface: 545.855	Positive charged surface: 241.952	Negative charged surface: 299.598	Volume: 309.5
Hydrophobic surface: 406.045	Hydrophilic surface: 139.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01014757
CHEMDIV-ZINC06751688