MMsINC Database Search


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MMsINC code: MMs02942988

Type: Neutral
Formula: C₂₁H₂₄N₂O₇S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C21H24N2O7S/c1-5-14-6-9-16(10-7-14)23(31(4,27)28)13-19(24)22-18-12-15(20(25)29-2)8-11-17(18)21(26)30-3/h6-12H,5,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.041 kcal/mol

Physical Properties
Molecular Weight: 448.496 g/mol	logS: -5.04747	SlogP: 2.22687	Reactive groups: 0

Topological Properties
Globularity: 0.0748894	Sterimol/B1: 3.28471	Sterimol/B2: 5.0588	Sterimol/B3: 6.27394
Sterimol/B4: 7.76342	Sterimol/L: 17.6641

Surface and Volume Properties
Accessible surface: 739.522	Positive charged surface: 494.877	Negative charged surface: 244.644	Volume: 404.875
Hydrophobic surface: 564.912	Hydrophilic surface: 174.61

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.