MMsINC Database Search


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MMsINC code: MMs03081873

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(Cc1nccc(OCCCOC)c1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3431 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.91443	SlogP: 3.25582	Reactive groups: 0

Topological Properties
Globularity: 0.0132005	Sterimol/B1: 2.13855	Sterimol/B2: 3.3329	Sterimol/B3: 3.93291
Sterimol/B4: 6.64816	Sterimol/L: 22.1611

Surface and Volume Properties
Accessible surface: 653.143	Positive charged surface: 465.942	Negative charged surface: 187.201	Volume: 338
Hydrophobic surface: 549.904	Hydrophilic surface: 103.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.