MMsINC Database Search


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MMsINC code: MMs01485706

Type: Neutral
Formula: C₂₁H₁₉NO₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC1=CC(Oc2c1cc1CCCc1c2)=O)=O

InChI:

InChI=1/C21H19NO6S/c1-22-29(25,26)17-7-3-6-15(8-17)21(24)27-12-16-11-20(23)28-19-10-14-5-2-4-13(14)9-18(16)19/h3,6-11,22H,2,4-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9661 kcal/mol

Physical Properties
Molecular Weight: 413.45 g/mol	logS: -6.15566	SlogP: 2.24274	Reactive groups: 0

Topological Properties
Globularity: 0.0222426	Sterimol/B1: 2.38448	Sterimol/B2: 2.42134	Sterimol/B3: 4.7815
Sterimol/B4: 8.5479	Sterimol/L: 19.0134

Surface and Volume Properties
Accessible surface: 660.965	Positive charged surface: 384.641	Negative charged surface: 276.324	Volume: 363.25
Hydrophobic surface: 463.827	Hydrophilic surface: 197.138

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.