MMsINC Database Search


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MMsINC code: MMs00254363

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc2c3c(oc2cc1)cccc3

InChI:

InChI=1/C18H19NO4S/c1-12-10-19(11-13(2)22-12)24(20,21)14-7-8-18-16(9-14)15-5-3-4-6-17(15)23-18/h3-9,12-13H,10-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0877 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -5.53635	SlogP: 3.3839	Reactive groups: 0

Topological Properties
Globularity: 0.147732	Sterimol/B1: 2.02683	Sterimol/B2: 3.55426	Sterimol/B3: 5.63921
Sterimol/B4: 8.28735	Sterimol/L: 14.3778

Surface and Volume Properties
Accessible surface: 546.899	Positive charged surface: 324.9	Negative charged surface: 211.091	Volume: 311.5
Hydrophobic surface: 431.597	Hydrophilic surface: 115.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.