MMsINC Database Search


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

MMsINC code: MMs02593618

Type: Ionized
Formula: C₂₀H₁₈N₃O₃S-

SMILES:

S1\C(=C\c2ccc(N(C)C)cc2)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C20H19N3O3S/c1-12-4-7-14(19(25)26)11-16(12)21-20-22-18(24)17(27-20)10-13-5-8-15(9-6-13)23(2)3/h4-11H,1-3H3,(H,25,26)(H,21,22,24)/p-1/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9498 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -5.32702	SlogP: 2.50692	Reactive groups: 0

Topological Properties
Globularity: 0.0298292	Sterimol/B1: 2.30438	Sterimol/B2: 3.66565	Sterimol/B3: 3.6856
Sterimol/B4: 8.34352	Sterimol/L: 19.9026

Surface and Volume Properties
Accessible surface: 657.018	Positive charged surface: 383.708	Negative charged surface: 273.31	Volume: 355.5
Hydrophobic surface: 460.668	Hydrophilic surface: 196.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02593617
OTAVA-ZINC05373105