MMsINC Database Search


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MMsINC code: MMs02393140

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N\N=C(\C)/c1ccc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O3S/c1-12-4-6-15(7-5-12)13(2)19-20-24(22,23)17-10-8-16(9-11-17)18-14(3)21/h4-11,20H,1-3H3,(H,18,21)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.8 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.50217	SlogP: 2.65592	Reactive groups: 0

Topological Properties
Globularity: 0.0752874	Sterimol/B1: 2.33483	Sterimol/B2: 3.67572	Sterimol/B3: 4.34132
Sterimol/B4: 9.15207	Sterimol/L: 16.8163

Surface and Volume Properties
Accessible surface: 603.9	Positive charged surface: 326.692	Negative charged surface: 277.208	Volume: 320.5
Hydrophobic surface: 465.473	Hydrophilic surface: 138.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.