MMsINC Database Search


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

MMsINC code: MMs01569303

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S(CC(=O)NC(CC)CC)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C19H27N3O2S/c1-5-13(4)22-18(24)15-10-8-9-11-16(15)21-19(22)25-12-17(23)20-14(6-2)7-3/h8-11,13-14H,5-7,12H2,1-4H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9544 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -5.22002	SlogP: 3.9664	Reactive groups: 0

Topological Properties
Globularity: 0.0933305	Sterimol/B1: 2.35864	Sterimol/B2: 2.55858	Sterimol/B3: 5.96953
Sterimol/B4: 9.44257	Sterimol/L: 15.8911

Surface and Volume Properties
Accessible surface: 644.08	Positive charged surface: 427.66	Negative charged surface: 216.42	Volume: 359.625
Hydrophobic surface: 495.731	Hydrophilic surface: 148.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.