MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01957306

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1cc(ccc1)C)\Nc1nc(cc(n1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23N5O2S/c1-14-8-10-19(11-9-14)29(27,28)26-21(24-18-7-5-6-15(2)12-18)25-20-22-16(3)13-17(4)23-20/h5-13H,1-4H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4051 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -6.47299	SlogP: 3.97918	Reactive groups: 0

Topological Properties
Globularity: 0.0513204	Sterimol/B1: 3.07911	Sterimol/B2: 3.58138	Sterimol/B3: 3.67861
Sterimol/B4: 9.71195	Sterimol/L: 17.7605

Surface and Volume Properties
Accessible surface: 679.741	Positive charged surface: 405.863	Negative charged surface: 273.877	Volume: 383.625
Hydrophobic surface: 583.705	Hydrophilic surface: 96.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.