MMsINC Database Search


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MMsINC code: MMs00410548

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(=O)(=O)(n1cc(nc1-c1ccccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H17N3O3S/c1-13-12-21(18(19-13)15-6-4-3-5-7-15)25(23,24)17-10-8-16(9-11-17)20-14(2)22/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.976 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -5.13856	SlogP: 3.05392	Reactive groups: 0

Topological Properties
Globularity: 0.100982	Sterimol/B1: 2.46485	Sterimol/B2: 2.54065	Sterimol/B3: 5.64123
Sterimol/B4: 9.56622	Sterimol/L: 15.9769

Surface and Volume Properties
Accessible surface: 577.307	Positive charged surface: 318.449	Negative charged surface: 258.858	Volume: 319.875
Hydrophobic surface: 452.876	Hydrophilic surface: 124.431

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