MMsINC Database Search


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MMsINC code: MMs00501598

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCC(C)C)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C15H20N2O3S/c1-11(2)8-10-17-21(18,19)14-7-6-13(20-3)15-12(14)5-4-9-16-15/h4-7,9,11,17H,8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1634 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.4212	SlogP: 2.5678	Reactive groups: 0

Topological Properties
Globularity: 0.178898	Sterimol/B1: 3.51015	Sterimol/B2: 3.99057	Sterimol/B3: 5.79707
Sterimol/B4: 6.19693	Sterimol/L: 14.6525

Surface and Volume Properties
Accessible surface: 544.473	Positive charged surface: 370.6	Negative charged surface: 171.842	Volume: 288.875
Hydrophobic surface: 402.32	Hydrophilic surface: 142.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.