MMsINC Database Search


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MMsINC code: MMs02424191

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C14H15N3O2S/c1-11-3-5-14(6-4-11)20(18,19)17-16-12(2)13-7-9-15-10-8-13/h3-10,17H,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1917 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.03458	SlogP: 2.09252	Reactive groups: 0

Topological Properties
Globularity: 0.107234	Sterimol/B1: 2.55069	Sterimol/B2: 3.13125	Sterimol/B3: 5.44176
Sterimol/B4: 7.24226	Sterimol/L: 14.5308

Surface and Volume Properties
Accessible surface: 517.983	Positive charged surface: 299.963	Negative charged surface: 218.02	Volume: 267.625
Hydrophobic surface: 414.17	Hydrophilic surface: 103.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.