MMsINC Database Search


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

MMsINC code: MMs02157654

Type: Neutral
Formula: C₂₄H₃₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)c1c(C)c(C)c(C)c(C)c1
C

InChI:

InChI=1/C24H31N3O2S/c1-15-16(2)18(4)23(19(5)17(15)3)30(28,29)26-22-14-21(24(6,7)8)25-27(22)20-12-10-9-11-13-20/h9-14,26H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.049 kcal/mol

Physical Properties
Molecular Weight: 425.597 g/mol	logS: -6.17329	SlogP: 5.5127	Reactive groups: 0

Topological Properties
Globularity: 0.240807	Sterimol/B1: 2.394	Sterimol/B2: 4.50164	Sterimol/B3: 6.67991
Sterimol/B4: 8.14717	Sterimol/L: 15.0218

Surface and Volume Properties
Accessible surface: 663.887	Positive charged surface: 374.013	Negative charged surface: 289.873	Volume: 419
Hydrophobic surface: 562.66	Hydrophilic surface: 101.227

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.