MMsINC Database Search


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MMsINC code: MMs02096283

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H19N3O3S/c1-11-9-15-17(18-10-20(15)3)16(12(11)2)19-24(21,22)14-7-5-13(23-4)6-8-14/h5-10,19H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.97 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.0452	SlogP: 3.35874	Reactive groups: 0

Topological Properties
Globularity: 0.106921	Sterimol/B1: 2.23237	Sterimol/B2: 4.46401	Sterimol/B3: 5.63237
Sterimol/B4: 6.50693	Sterimol/L: 15.195

Surface and Volume Properties
Accessible surface: 558.36	Positive charged surface: 369.722	Negative charged surface: 188.637	Volume: 311.375
Hydrophobic surface: 479.996	Hydrophilic surface: 78.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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.