MMsINC Database Search


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MMsINC code: MMs01487674

Type: Ionized
Formula: C₁₆H₁₄N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(ccc1)C#N

InChI:

InChI=1/C16H15N3O3S/c17-11-13-2-1-3-14(10-13)16(20)19-9-8-12-4-6-15(7-5-12)23(18,21)22/h1-7,10H,8-9H2,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.864 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.96231	SlogP: 1.50235	Reactive groups: 0

Topological Properties
Globularity: 0.0207935	Sterimol/B1: 2.51703	Sterimol/B2: 2.86948	Sterimol/B3: 3.46918
Sterimol/B4: 6.09833	Sterimol/L: 19.3592

Surface and Volume Properties
Accessible surface: 577.988	Positive charged surface: 277.885	Negative charged surface: 300.104	Volume: 298.25
Hydrophobic surface: 348.352	Hydrophilic surface: 229.636

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:

MMs01487673
ENAMINE-ZINC03518729