MMsINC Database Search


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MMsINC code: MMs03788230

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(NCC#N)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C14H15N3O2S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)16-10-9-15/h3-8,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7339 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.40552	SlogP: 1.70768	Reactive groups: 0

Topological Properties
Globularity: 0.148812	Sterimol/B1: 2.56648	Sterimol/B2: 3.94812	Sterimol/B3: 5.8616
Sterimol/B4: 5.91364	Sterimol/L: 13.8439

Surface and Volume Properties
Accessible surface: 496.246	Positive charged surface: 304.582	Negative charged surface: 185.772	Volume: 266.25
Hydrophobic surface: 331.639	Hydrophilic surface: 164.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.