MMsINC Database Search


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MMsINC code: MMs02677221

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S(=O)(=O)(C)c1ncc(N(Cc2ccccc2)C)cn1

InChI:

InChI=1/C13H15N3O2S/c1-16(10-11-6-4-3-5-7-11)12-8-14-13(15-9-12)19(2,17)18/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.211 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -2.72548	SlogP: 1.7829	Reactive groups: 0

Topological Properties
Globularity: 0.0791741	Sterimol/B1: 2.34256	Sterimol/B2: 3.54324	Sterimol/B3: 3.9109
Sterimol/B4: 7.54029	Sterimol/L: 15.0601

Surface and Volume Properties
Accessible surface: 493.864	Positive charged surface: 302.794	Negative charged surface: 191.07	Volume: 255.5
Hydrophobic surface: 386.946	Hydrophilic surface: 106.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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.