MMsINC Database Search


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MMsINC code: MMs01429659

Type: Neutral
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N)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,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4071 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -3.87645	SlogP: 1.40208	Reactive groups: 0

Topological Properties
Globularity: 0.0453111	Sterimol/B1: 2.41992	Sterimol/B2: 3.76148	Sterimol/B3: 4.81566
Sterimol/B4: 5.30203	Sterimol/L: 18.3072

Surface and Volume Properties
Accessible surface: 552.31	Positive charged surface: 275.98	Negative charged surface: 276.33	Volume: 278
Hydrophobic surface: 294.492	Hydrophilic surface: 257.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01429660
ENAMINE-ZINC03417270