MMsINC Database Search


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MMsINC code: MMs03025302

Type: Ionized
Formula: C₁₅H₁₂N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc2c(NC(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C15H13N3O3S/c16-22(20,21)11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H3,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5689 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -4.15439	SlogP: 1.4477	Reactive groups: 0

Topological Properties
Globularity: 0.184067	Sterimol/B1: 3.2168	Sterimol/B2: 4.14263	Sterimol/B3: 4.64946
Sterimol/B4: 7.87331	Sterimol/L: 11.9186

Surface and Volume Properties
Accessible surface: 505.613	Positive charged surface: 250.645	Negative charged surface: 254.968	Volume: 270.375
Hydrophobic surface: 326.501	Hydrophilic surface: 179.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs03025301
PUBCHEM-ZINC03624152