MMsINC Database Search


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MMsINC code: MMs01429660

Type: Ionized
Formula: C₁₅H₁₂N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.512 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.90084	SlogP: 1.72628	Reactive groups: 0

Topological Properties
Globularity: 0.0560771	Sterimol/B1: 2.44131	Sterimol/B2: 4.09514	Sterimol/B3: 4.89485
Sterimol/B4: 5.11399	Sterimol/L: 17.832

Surface and Volume Properties
Accessible surface: 548.042	Positive charged surface: 251.327	Negative charged surface: 296.715	Volume: 278.125
Hydrophobic surface: 314.989	Hydrophilic surface: 233.053

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:

MMs01429659
ENAMINE-ZINC03417270