MMsINC Database Search


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MMsINC code: MMs01290096

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C14H22N2O3S/c1-4-16(5-2)14(17)10-11-15-20(18,19)13-8-6-12(3)7-9-13/h6-9,15H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.66731 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.2997	SlogP: 1.53182	Reactive groups: 0

Topological Properties
Globularity: 0.0639427	Sterimol/B1: 3.41803	Sterimol/B2: 3.82446	Sterimol/B3: 3.82838
Sterimol/B4: 6.74195	Sterimol/L: 15.5561

Surface and Volume Properties
Accessible surface: 553.389	Positive charged surface: 345.454	Negative charged surface: 207.935	Volume: 289.75
Hydrophobic surface: 403.073	Hydrophilic surface: 150.316

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.