MMsINC Database Search


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MMsINC code: MMs01621205

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H19N3O4S/c1-12(21)18-14-7-9-15(10-8-14)19-17(22)13-5-4-6-16(11-13)25(23,24)20(2)3/h4-11H,1-3H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8354 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.47788	SlogP: 2.1476	Reactive groups: 0

Topological Properties
Globularity: 0.0233175	Sterimol/B1: 3.11537	Sterimol/B2: 3.37752	Sterimol/B3: 4.28767
Sterimol/B4: 6.63402	Sterimol/L: 19.2166

Surface and Volume Properties
Accessible surface: 609.848	Positive charged surface: 376.137	Negative charged surface: 233.711	Volume: 326.25
Hydrophobic surface: 461.33	Hydrophilic surface: 148.518

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.