MMsINC Database Search


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MMsINC code: MMs02639917

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C15H20N2O3S/c1-4-11(3)17-21(18,19)14-9-8-13(20-5-2)15-12(14)7-6-10-16-15/h6-11,17H,4-5H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2112 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.04518	SlogP: 2.7103	Reactive groups: 0

Topological Properties
Globularity: 0.160958	Sterimol/B1: 2.35876	Sterimol/B2: 4.9584	Sterimol/B3: 4.96576
Sterimol/B4: 6.6858	Sterimol/L: 14.3864

Surface and Volume Properties
Accessible surface: 521.233	Positive charged surface: 342.86	Negative charged surface: 176.161	Volume: 290.375
Hydrophobic surface: 374.05	Hydrophilic surface: 147.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.