MMsINC Database Search


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MMsINC code: MMs01372645

Type: Neutral
Formula: C₁₅H₁₄ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1C(O)=O

InChI:

InChI=1/C15H14ClNO5S/c16-14-7-6-12(10-13(14)15(18)19)23(20,21)17-8-9-22-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5091 kcal/mol

Physical Properties
Molecular Weight: 355.798 g/mol	logS: -3.77127	SlogP: 2.3955	Reactive groups: 0

Topological Properties
Globularity: 0.10977	Sterimol/B1: 3.38303	Sterimol/B2: 4.40198	Sterimol/B3: 4.69369
Sterimol/B4: 5.89028	Sterimol/L: 16.485

Surface and Volume Properties
Accessible surface: 580.318	Positive charged surface: 286.368	Negative charged surface: 293.95	Volume: 297.625
Hydrophobic surface: 408.945	Hydrophilic surface: 171.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01372646
ENAMINE-ZINC03325150