MMsINC Database Search


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MMsINC code: MMs01019609

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C12H16N2O3S/c1-3-8(2)14-18(16,17)10-4-5-11-9(6-10)7-12(15)13-11/h4-6,8,14H,3,7H2,1-2H3,(H,13,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0343 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.46501	SlogP: 1.25797	Reactive groups: 0

Topological Properties
Globularity: 0.11625	Sterimol/B1: 3.43428	Sterimol/B2: 3.54894	Sterimol/B3: 4.38194
Sterimol/B4: 5.28674	Sterimol/L: 14.4002

Surface and Volume Properties
Accessible surface: 468.013	Positive charged surface: 285.166	Negative charged surface: 182.847	Volume: 241.25
Hydrophobic surface: 273.351	Hydrophilic surface: 194.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.