MMsINC Database Search


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MMsINC code: MMs01569762

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C18H19NO6S/c1-3-19-26(22,23)16-10-6-14(7-11-16)18(21)25-12-17(20)13-4-8-15(24-2)9-5-13/h4-11,19H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8033 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -4.08143	SlogP: 2.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0299584	Sterimol/B1: 2.37504	Sterimol/B2: 2.50478	Sterimol/B3: 5.58393
Sterimol/B4: 6.44399	Sterimol/L: 21.4432

Surface and Volume Properties
Accessible surface: 653.281	Positive charged surface: 388.25	Negative charged surface: 265.031	Volume: 336.5
Hydrophobic surface: 463.638	Hydrophilic surface: 189.643

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.