MMsINC Database Search


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

MMsINC code: MMs01698678

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(C)c1nc(C)c(CCC(=O)Nc2cc(ccc2OC)C)c(n1)C

InChI:

InChI=1/C18H23N3O2S/c1-11-6-8-16(23-4)15(10-11)21-17(22)9-7-14-12(2)19-18(24-5)20-13(14)3/h6,8,10H,7,9H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1314 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -4.97534	SlogP: 3.70363	Reactive groups: 0

Topological Properties
Globularity: 0.0628915	Sterimol/B1: 2.208	Sterimol/B2: 3.24215	Sterimol/B3: 5.13633
Sterimol/B4: 8.60166	Sterimol/L: 18.4734

Surface and Volume Properties
Accessible surface: 635.659	Positive charged surface: 412.967	Negative charged surface: 222.692	Volume: 336.875
Hydrophobic surface: 524.604	Hydrophilic surface: 111.055

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.