MMsINC Database Search


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MMsINC code: MMs02593432

Type: Ionized
Formula: C₂₀H₁₄N₃O₃S-

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N=C1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H15N3O3S/c1-23-11-12(13-6-3-5-9-16(13)23)10-17-18(24)22-20(27-17)21-15-8-4-2-7-14(15)19(25)26/h2-11H,1H3,(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)=40.0612 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -5.42305	SlogP: 2.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0270576	Sterimol/B1: 2.17416	Sterimol/B2: 2.29838	Sterimol/B3: 3.88199
Sterimol/B4: 7.31395	Sterimol/L: 18.5651

Surface and Volume Properties
Accessible surface: 616.378	Positive charged surface: 313.121	Negative charged surface: 298.065	Volume: 336.625
Hydrophobic surface: 425.655	Hydrophilic surface: 190.723

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:

MMs02593431
OTAVA-ZINC05372683