MMsINC Database Search


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MMsINC code: MMs02312279

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C13H18N2O3S/c1-3-14(4-2)9-10-15-13(16)11-7-5-6-8-12(11)19(15,17)18/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6875 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.37878	SlogP: 1.1729	Reactive groups: 0

Topological Properties
Globularity: 0.067168	Sterimol/B1: 2.52193	Sterimol/B2: 3.71193	Sterimol/B3: 4.00195
Sterimol/B4: 5.84963	Sterimol/L: 14.9746

Surface and Volume Properties
Accessible surface: 502.589	Positive charged surface: 299.109	Negative charged surface: 203.48	Volume: 262.25
Hydrophobic surface: 362.342	Hydrophilic surface: 140.247

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02312280
NCID-ZINC01677224