MMsINC Database Search


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

MMsINC code: MMs02058809

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

S1CC(=O)N=C1CC(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C14H11N3O2S/c18-11(7-13-17-12(19)8-20-13)16-10-5-1-3-9-4-2-6-15-14(9)10/h1-6H,7-8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5572 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -4.06754	SlogP: 2.2353	Reactive groups: 0

Topological Properties
Globularity: 0.020437	Sterimol/B1: 2.53578	Sterimol/B2: 2.66468	Sterimol/B3: 3.12601
Sterimol/B4: 6.96638	Sterimol/L: 15.7178

Surface and Volume Properties
Accessible surface: 497.185	Positive charged surface: 294.221	Negative charged surface: 197.428	Volume: 250
Hydrophobic surface: 333.574	Hydrophilic surface: 163.611

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.