MMsINC Database Search


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MMsINC code: MMs00274024

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

S(=O)(=O)(NCCOc1ccc(OC)cc1)c1cc2c3c(oc2cc1)cccc3

InChI:

InChI=1/C21H19NO5S/c1-25-15-6-8-16(9-7-15)26-13-12-22-28(23,24)17-10-11-21-19(14-17)18-4-2-3-5-20(18)27-21/h2-11,14,22H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3261 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -6.40997	SlogP: 3.9519	Reactive groups: 0

Topological Properties
Globularity: 0.0784655	Sterimol/B1: 3.59924	Sterimol/B2: 4.20297	Sterimol/B3: 4.94427
Sterimol/B4: 7.14636	Sterimol/L: 20.1672

Surface and Volume Properties
Accessible surface: 671.389	Positive charged surface: 391.576	Negative charged surface: 268.167	Volume: 358.75
Hydrophobic surface: 563.489	Hydrophilic surface: 107.9

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.