MMsINC Database Search


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MMsINC code: MMs00830427

Type: Ionized
Formula: C₁₅H₁₆N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H17N3O3S/c1-18(2)13-7-3-11(4-8-13)15(19)17-12-5-9-14(10-6-12)22(16,20)21/h3-10H,1-2H3,(H3,16,17,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.666 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -3.53328	SlogP: 1.9765	Reactive groups: 0

Topological Properties
Globularity: 0.0198285	Sterimol/B1: 2.75788	Sterimol/B2: 3.41175	Sterimol/B3: 3.68382
Sterimol/B4: 4.56921	Sterimol/L: 18.4365

Surface and Volume Properties
Accessible surface: 558.123	Positive charged surface: 318.505	Negative charged surface: 239.618	Volume: 291.25
Hydrophobic surface: 413.53	Hydrophilic surface: 144.593

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

MMs00830426
CHEMDIV-ZINC00067903