MMsINC Database Search


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MMsINC code: MMs01500507

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C18H21NO5S/c1-19(2)25(21,22)17-6-4-5-15(13-17)18(20)24-12-11-14-7-9-16(23-3)10-8-14/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)=66.1945 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.55992	SlogP: 2.34497	Reactive groups: 0

Topological Properties
Globularity: 0.039504	Sterimol/B1: 2.07137	Sterimol/B2: 3.72513	Sterimol/B3: 4.30188
Sterimol/B4: 7.61954	Sterimol/L: 20.8671

Surface and Volume Properties
Accessible surface: 642.632	Positive charged surface: 431.102	Negative charged surface: 211.529	Volume: 339.125
Hydrophobic surface: 538.99	Hydrophilic surface: 103.642

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.