MMsINC Database Search


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MMsINC code: MMs01253276

Type: Neutral
Formula: C₁₆H₁₄ClNO₅S

SMILES:

Clc1ccc(cc1)C(=O)CNS(=O)(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C16H14ClNO5S/c17-12-3-1-11(2-4-12)14(19)10-18-24(20,21)13-5-6-15-16(9-13)23-8-7-22-15/h1-6,9,18H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5485 kcal/mol

Physical Properties
Molecular Weight: 367.809 g/mol	logS: -4.306	SlogP: 2.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0578353	Sterimol/B1: 2.84657	Sterimol/B2: 4.86684	Sterimol/B3: 5.68479
Sterimol/B4: 5.75202	Sterimol/L: 15.707

Surface and Volume Properties
Accessible surface: 575.918	Positive charged surface: 295.473	Negative charged surface: 280.445	Volume: 303.125
Hydrophobic surface: 439.715	Hydrophilic surface: 136.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.