MMsINC Database Search


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MMsINC code: MMs02701638

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C17H19N3O2S/c1-17(2,3)20-12-18-15-11-13(9-10-16(15)20)19-23(21,22)14-7-5-4-6-8-14/h4-12,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8353 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -4.34206	SlogP: 3.9036	Reactive groups: 0

Topological Properties
Globularity: 0.133275	Sterimol/B1: 3.72478	Sterimol/B2: 4.12864	Sterimol/B3: 4.599
Sterimol/B4: 5.2424	Sterimol/L: 14.6557

Surface and Volume Properties
Accessible surface: 549.335	Positive charged surface: 312.443	Negative charged surface: 236.892	Volume: 309.125
Hydrophobic surface: 388.182	Hydrophilic surface: 161.153

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.