MMsINC Database Search


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MMsINC code: MMs01065679

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H17N3O2S/c1-14-3-5-15(6-4-14)13-19-23(21,22)17-9-7-16(8-10-17)20-12-2-11-18-20/h2-12,19H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7961 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.61859	SlogP: 2.92562	Reactive groups: 0

Topological Properties
Globularity: 0.0663248	Sterimol/B1: 2.47917	Sterimol/B2: 3.74038	Sterimol/B3: 3.78079
Sterimol/B4: 6.69988	Sterimol/L: 18.0995

Surface and Volume Properties
Accessible surface: 580.106	Positive charged surface: 307.896	Negative charged surface: 272.21	Volume: 304.75
Hydrophobic surface: 463.905	Hydrophilic surface: 116.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.