MMsINC Database Search


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MMsINC code: MMs01425131

Type: Neutral
Formula: C₁₇H₁₆ClNO₆S

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)C)ccc2)c(OC)cc1

InChI:

InChI=1/C17H16ClNO6S/c1-24-15-7-6-12(18)9-14(15)19-16(20)10-25-17(21)11-4-3-5-13(8-11)26(2,22)23/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6112 kcal/mol

Physical Properties
Molecular Weight: 397.835 g/mol	logS: -4.6884	SlogP: 2.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0188651	Sterimol/B1: 2.56929	Sterimol/B2: 2.72518	Sterimol/B3: 3.93591
Sterimol/B4: 8.43415	Sterimol/L: 18.8469

Surface and Volume Properties
Accessible surface: 643.124	Positive charged surface: 339.663	Negative charged surface: 303.462	Volume: 331.375
Hydrophobic surface: 490.17	Hydrophilic surface: 152.954

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.