MMsINC Database Search


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MMsINC code: MMs00852834

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCCc1cc(ccc1)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C14H19N3O2S/c1-10-5-4-6-13(9-10)7-8-15-20(18,19)14-11(2)16-17-12(14)3/h4-6,9,15H,7-8H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1809 kcal/mol

Physical Properties
Molecular Weight: 293.391 g/mol	logS: -2.58897	SlogP: 1.85593	Reactive groups: 0

Topological Properties
Globularity: 0.17553	Sterimol/B1: 2.14913	Sterimol/B2: 3.23033	Sterimol/B3: 5.64928
Sterimol/B4: 6.4693	Sterimol/L: 14.224

Surface and Volume Properties
Accessible surface: 533.663	Positive charged surface: 311.005	Negative charged surface: 222.658	Volume: 276.625
Hydrophobic surface: 396.441	Hydrophilic surface: 137.222

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