MMsINC Database Search


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MMsINC code: MMs00254570

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NC1CC1)c1cc2CC(=O)N(c2cc1)C

InChI:

InChI=1/C12H14N2O3S/c1-14-11-5-4-10(6-8(11)7-12(14)15)18(16,17)13-9-2-3-9/h4-6,9,13H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0907 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -2.05521	SlogP: 0.64617	Reactive groups: 0

Topological Properties
Globularity: 0.129277	Sterimol/B1: 2.79566	Sterimol/B2: 4.05964	Sterimol/B3: 4.68564
Sterimol/B4: 5.3507	Sterimol/L: 13.4532

Surface and Volume Properties
Accessible surface: 471.979	Positive charged surface: 292.758	Negative charged surface: 179.221	Volume: 235.75
Hydrophobic surface: 300.994	Hydrophilic surface: 170.985

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.