MMsINC Database Search


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MMsINC code: MMs01517588

Type: Neutral
Formula: C₁₈H₂₁NO₆S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(OC)cc1C(OC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NO6S/c1-11-6-7-13(8-12(11)2)26(21,22)19-15-10-17(24-4)16(23-3)9-14(15)18(20)25-5/h6-10,19H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1257 kcal/mol

Physical Properties
Molecular Weight: 379.433 g/mol	logS: -4.47705	SlogP: 2.90804	Reactive groups: 0

Topological Properties
Globularity: 0.354233	Sterimol/B1: 2.43388	Sterimol/B2: 4.81907	Sterimol/B3: 7.51305
Sterimol/B4: 7.563	Sterimol/L: 13.1022

Surface and Volume Properties
Accessible surface: 603.939	Positive charged surface: 418.25	Negative charged surface: 185.689	Volume: 336.625
Hydrophobic surface: 490.24	Hydrophilic surface: 113.699

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.