MMsINC Database Search


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MMsINC code: MMs02312288

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S1(=O)(=O)N(CCCN(CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C14H20N2O3S/c1-3-15(4-2)10-7-11-16-14(17)12-8-5-6-9-13(12)20(16,18)19/h5-6,8-9H,3-4,7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7208 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.58055	SlogP: 1.563	Reactive groups: 0

Topological Properties
Globularity: 0.0860534	Sterimol/B1: 2.39266	Sterimol/B2: 2.57146	Sterimol/B3: 5.90191
Sterimol/B4: 6.01385	Sterimol/L: 15.478

Surface and Volume Properties
Accessible surface: 538.862	Positive charged surface: 328.15	Negative charged surface: 210.712	Volume: 276.625
Hydrophobic surface: 394.438	Hydrophilic surface: 144.424

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

MMs02312289
NCID-ZINC01677232