MMsINC Database Search


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MMsINC code: MMs00157060

Type: Ionized
Formula: C₂₂H₁₅N₂O₃S-

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1)C

InChI:

InChI=1/C22H16N2O3S/c1-13-6-11-18-19(12-13)28-21(24-18)14-7-9-15(10-8-14)23-20(25)16-4-2-3-5-17(16)22(26)27/h2-12H,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0479 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.42941	SlogP: 3.88752	Reactive groups: 0

Topological Properties
Globularity: 0.00516877	Sterimol/B1: 2.64028	Sterimol/B2: 3.11805	Sterimol/B3: 3.43447
Sterimol/B4: 5.20084	Sterimol/L: 21.7826

Surface and Volume Properties
Accessible surface: 635.166	Positive charged surface: 315.721	Negative charged surface: 319.445	Volume: 354.375
Hydrophobic surface: 511.959	Hydrophilic surface: 123.207

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:

MMs00157059
ASINEX-ZINC00754746