MMsINC Database Search


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MMsINC code: MMs02714155

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H20N2O3S/c1-5-13(3,4)15-19(17,18)12-8-6-11(7-9-12)14-10(2)16/h6-9,15H,5H2,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4782 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.61571	SlogP: 2.1119	Reactive groups: 0

Topological Properties
Globularity: 0.101511	Sterimol/B1: 2.09329	Sterimol/B2: 2.94999	Sterimol/B3: 4.35872
Sterimol/B4: 7.18781	Sterimol/L: 14.9853

Surface and Volume Properties
Accessible surface: 494.866	Positive charged surface: 292.71	Negative charged surface: 202.157	Volume: 266.125
Hydrophobic surface: 322.25	Hydrophilic surface: 172.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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.