MMsINC Database Search


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MMsINC code: MMs01467892

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C18H21NO5S/c1-14-5-4-6-16(13-14)23-11-12-24-18(20)15-7-9-17(10-8-15)25(21,22)19(2)3/h4-10,13H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4188 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.99881	SlogP: 2.48112	Reactive groups: 0

Topological Properties
Globularity: 0.0446342	Sterimol/B1: 2.21442	Sterimol/B2: 2.51894	Sterimol/B3: 5.07467
Sterimol/B4: 8.58446	Sterimol/L: 17.7909

Surface and Volume Properties
Accessible surface: 650.641	Positive charged surface: 418.861	Negative charged surface: 231.781	Volume: 340
Hydrophobic surface: 551.617	Hydrophilic surface: 99.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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.