MMsINC Database Search


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MMsINC code: MMs03001301

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCC\N=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2S/c1-14-6-8-16(9-7-14)24(22,23)21-11-10-19-12-15-13-20-18-5-3-2-4-17(15)18/h2-9,12-13,20-21H,10-11H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1571 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.8819	SlogP: 2.87372	Reactive groups: 0

Topological Properties
Globularity: 0.0512239	Sterimol/B1: 2.4765	Sterimol/B2: 3.52189	Sterimol/B3: 3.69087
Sterimol/B4: 8.23367	Sterimol/L: 16.1058

Surface and Volume Properties
Accessible surface: 615.619	Positive charged surface: 351.637	Negative charged surface: 259.443	Volume: 321.875
Hydrophobic surface: 466.389	Hydrophilic surface: 149.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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.