MMsINC Database Search


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MMsINC code: MMs01053844

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H17N3O2S/c1-13-10-14(2)12-15(11-13)19-23(21,22)17-6-4-16(5-7-17)20-9-3-8-18-20/h3-12,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4198 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.14847	SlogP: 3.28994	Reactive groups: 0

Topological Properties
Globularity: 0.216003	Sterimol/B1: 2.2136	Sterimol/B2: 3.5429	Sterimol/B3: 6.91073
Sterimol/B4: 7.19147	Sterimol/L: 14.7175

Surface and Volume Properties
Accessible surface: 561.444	Positive charged surface: 307.506	Negative charged surface: 253.938	Volume: 303.5
Hydrophobic surface: 445.277	Hydrophilic surface: 116.167

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.