MMsINC Database Search


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MMsINC code: MMs01704861

Type: Neutral
Formula: C₁₅H₁₄ClNO₅S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc(C(O)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8551 kcal/mol

Physical Properties
Molecular Weight: 355.798 g/mol	logS: -3.39397	SlogP: 2.26477	Reactive groups: 0

Topological Properties
Globularity: 0.128303	Sterimol/B1: 3.43803	Sterimol/B2: 4.56658	Sterimol/B3: 5.18558
Sterimol/B4: 5.39186	Sterimol/L: 14.9984

Surface and Volume Properties
Accessible surface: 568.884	Positive charged surface: 272.851	Negative charged surface: 296.034	Volume: 295.875
Hydrophobic surface: 351.312	Hydrophilic surface: 217.572

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01704862
ENAMINE-ZINC06848326