MMsINC Database Search


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MMsINC code: MMs02775632

Type: Neutral
Formula: C₁₇H₁₈ClNO₅S

SMILES:

Clc1ccc(cc1)CNS(=O)(=O)c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C17H18ClNO5S/c1-2-23-17(20)12-24-15-7-9-16(10-8-15)25(21,22)19-11-13-3-5-14(18)6-4-13/h3-10,19H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7629 kcal/mol

Physical Properties
Molecular Weight: 383.852 g/mol	logS: -4.51081	SlogP: 3.0268	Reactive groups: 1

Topological Properties
Globularity: 0.0514676	Sterimol/B1: 3.14895	Sterimol/B2: 3.3055	Sterimol/B3: 4.50551
Sterimol/B4: 7.3914	Sterimol/L: 20.9303

Surface and Volume Properties
Accessible surface: 651.297	Positive charged surface: 339.866	Negative charged surface: 311.43	Volume: 335
Hydrophobic surface: 493.517	Hydrophilic surface: 157.78

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