MMsINC Database Search


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

MMsINC code: MMs00557305

Type: Ionized
Formula: C₁₇H₁₇N₂O₃S₂-

SMILES:

S1CC(NC1c1cc(CSc2ncccc2)c(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C17H18N2O3S2/c1-22-14-6-5-11(16-19-13(10-24-16)17(20)21)8-12(14)9-23-15-4-2-3-7-18-15/h2-8,13,16,19H,9-10H2,1H3,(H,20,21)/p-1/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2922 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -4.29592	SlogP: 2.1979	Reactive groups: 0

Topological Properties
Globularity: 0.0824381	Sterimol/B1: 2.05222	Sterimol/B2: 3.34181	Sterimol/B3: 4.43598
Sterimol/B4: 11.0482	Sterimol/L: 14.7959

Surface and Volume Properties
Accessible surface: 608.48	Positive charged surface: 363.689	Negative charged surface: 244.79	Volume: 327.375
Hydrophobic surface: 424.232	Hydrophilic surface: 184.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00557304
CHEMBLOCK-ZINC04571239