MMsINC Database Search


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MMsINC code: MMs01316953

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C14H11Cl2NO4S/c1-17(11-5-3-10(15)4-6-11)22(20,21)13-8-9(14(18)19)2-7-12(13)16/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7999 kcal/mol

Physical Properties
Molecular Weight: 360.217 g/mol	logS: -4.56028	SlogP: 3.5167	Reactive groups: 0

Topological Properties
Globularity: 0.0995172	Sterimol/B1: 2.92956	Sterimol/B2: 3.10034	Sterimol/B3: 4.25891
Sterimol/B4: 8.32145	Sterimol/L: 13.4768

Surface and Volume Properties
Accessible surface: 509.411	Positive charged surface: 211.393	Negative charged surface: 298.018	Volume: 282.375
Hydrophobic surface: 359.914	Hydrophilic surface: 149.497

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

MMs01316954
ENAMINE-ZINC03227277