MMsINC Database Search


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MMsINC code: MMs01335587

Type: Neutral
Formula: C₁₆H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC=C)c2ccccc2)cc1C(O)=O

InChI:

InChI=1/C16H14ClNO4S/c1-2-10-18(12-6-4-3-5-7-12)23(21,22)13-8-9-15(17)14(11-13)16(19)20/h2-9,11H,1,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0368 kcal/mol

Physical Properties
Molecular Weight: 351.81 g/mol	logS: -4.32222	SlogP: 3.4195	Reactive groups: 0

Topological Properties
Globularity: 0.119921	Sterimol/B1: 2.097	Sterimol/B2: 2.38486	Sterimol/B3: 5.57493
Sterimol/B4: 7.85745	Sterimol/L: 14.2409

Surface and Volume Properties
Accessible surface: 520.45	Positive charged surface: 249.623	Negative charged surface: 270.827	Volume: 303.25
Hydrophobic surface: 351.294	Hydrophilic surface: 169.156

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

MMs01335588
ENAMINE-ZINC03259173