MMsINC Database Search


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MMsINC code: MMs00499094

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C13H18N2O3S/c1-9(2)15-19(17,18)12-5-3-10(4-6-12)11-7-13(16)14-8-11/h3-6,9,11,15H,7-8H2,1-2H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0584 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -1.9902	SlogP: 0.9768	Reactive groups: 0

Topological Properties
Globularity: 0.092598	Sterimol/B1: 3.08179	Sterimol/B2: 3.5739	Sterimol/B3: 3.70751
Sterimol/B4: 6.14786	Sterimol/L: 14.2905

Surface and Volume Properties
Accessible surface: 490.154	Positive charged surface: 302.307	Negative charged surface: 187.847	Volume: 256.75
Hydrophobic surface: 286.843	Hydrophilic surface: 203.311

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.