MMsINC Database Search


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

MMsINC code: MMs02700283

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S=C1NC(=O)/C(=C/c2c3c(n(c2)CC)cccc3)/C(=O)N1CC=C

InChI:

InChI=1/C18H17N3O2S/c1-3-9-21-17(23)14(16(22)19-18(21)24)10-12-11-20(4-2)15-8-6-5-7-13(12)15/h3,5-8,10-11H,1,4,9H2,2H3,(H,19,22,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1549 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.96574	SlogP: 2.7403	Reactive groups: 0

Topological Properties
Globularity: 0.210734	Sterimol/B1: 2.37776	Sterimol/B2: 2.50217	Sterimol/B3: 7.04585
Sterimol/B4: 7.38386	Sterimol/L: 14.8629

Surface and Volume Properties
Accessible surface: 574.259	Positive charged surface: 319.926	Negative charged surface: 248.998	Volume: 318.25
Hydrophobic surface: 348.364	Hydrophilic surface: 225.895

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.