MMsINC Database Search


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

MMsINC code: MMs02100241

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)Cc1ccccc1C)C

InChI:

InChI=1/C18H21N3O2S/c1-12-7-5-6-8-15(12)10-21-11-19-18-16(21)9-13(2)14(3)17(18)20-24(4,22)23/h5-9,11,20H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5879 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.41278	SlogP: 3.64776	Reactive groups: 0

Topological Properties
Globularity: 0.136275	Sterimol/B1: 3.29019	Sterimol/B2: 3.91043	Sterimol/B3: 4.6284
Sterimol/B4: 7.28668	Sterimol/L: 13.0047

Surface and Volume Properties
Accessible surface: 555.575	Positive charged surface: 319.254	Negative charged surface: 236.321	Volume: 324.875
Hydrophobic surface: 462.37	Hydrophilic surface: 93.205

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.