MMsINC Database Search


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MMsINC code: MMs00369685

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C17H20N2O3S/c1-18-11-13-19(14-12-18)23(20,21)17-9-7-16(8-10-17)22-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1888 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.12788	SlogP: 2.415	Reactive groups: 0

Topological Properties
Globularity: 0.0639046	Sterimol/B1: 2.89294	Sterimol/B2: 3.08698	Sterimol/B3: 5.08354
Sterimol/B4: 5.9086	Sterimol/L: 16.9067

Surface and Volume Properties
Accessible surface: 567.891	Positive charged surface: 378.133	Negative charged surface: 189.757	Volume: 312.125
Hydrophobic surface: 511.058	Hydrophilic surface: 56.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00369686
ASINEX-ZINC04756037