MMsINC Database Search


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MMsINC code: MMs00986941

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(NC(=O)CNC2=O)cc1

InChI:

InChI=1/C17H17N3O4S/c1-20(11-12-5-3-2-4-6-12)25(23,24)13-7-8-15-14(9-13)17(22)18-10-16(21)19-15/h2-9H,10-11H2,1H3,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9446 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -3.5634	SlogP: 1.4556	Reactive groups: 0

Topological Properties
Globularity: 0.0529463	Sterimol/B1: 2.24886	Sterimol/B2: 3.13144	Sterimol/B3: 4.23377
Sterimol/B4: 6.38027	Sterimol/L: 17.4977

Surface and Volume Properties
Accessible surface: 564.125	Positive charged surface: 334.932	Negative charged surface: 229.193	Volume: 313
Hydrophobic surface: 362.778	Hydrophilic surface: 201.347

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.