MMsINC Database Search


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MMsINC code: MMs01335271

Type: Tautomer
Formula: C₁₇H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=NC(=O)Nc1ccccc1C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-12(2)15-6-4-5-7-16(15)18-17(20)19-23(21,22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H2,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.625 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -5.16436	SlogP: 4.41292	Reactive groups: 0

Topological Properties
Globularity: 0.0975729	Sterimol/B1: 2.53791	Sterimol/B2: 4.79538	Sterimol/B3: 5.70537
Sterimol/B4: 6.5939	Sterimol/L: 16.2641

Surface and Volume Properties
Accessible surface: 583.272	Positive charged surface: 318.246	Negative charged surface: 265.026	Volume: 313.375
Hydrophobic surface: 446.614	Hydrophilic surface: 136.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs01335270
ENAMINE-ZINC03258649