MMsINC Database Search


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MMsINC code: MMs01589611

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C)c1ccncc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H16N2O3S/c1-11(13-7-9-16-10-8-13)17-21(19,20)15-5-3-14(4-6-15)12(2)18/h3-11,17H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3048 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -2.3721	SlogP: 2.4192	Reactive groups: 0

Topological Properties
Globularity: 0.0834556	Sterimol/B1: 2.34793	Sterimol/B2: 3.30011	Sterimol/B3: 5.52974
Sterimol/B4: 5.55415	Sterimol/L: 15.6726

Surface and Volume Properties
Accessible surface: 520.353	Positive charged surface: 300.638	Negative charged surface: 219.715	Volume: 278.25
Hydrophobic surface: 372.137	Hydrophilic surface: 148.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.