MMsINC Database Search


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MMsINC code: MMs02699978

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O3S/c1-3-16(10-14(17)15-12-6-7-12)20(18,19)13-8-4-11(2)5-9-13/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6488 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.82452	SlogP: 1.28422	Reactive groups: 0

Topological Properties
Globularity: 0.0693613	Sterimol/B1: 2.35619	Sterimol/B2: 2.5381	Sterimol/B3: 5.39319
Sterimol/B4: 7.00947	Sterimol/L: 16.4422

Surface and Volume Properties
Accessible surface: 540.142	Positive charged surface: 326.886	Negative charged surface: 213.257	Volume: 282.375
Hydrophobic surface: 381.5	Hydrophilic surface: 158.642

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