MMsINC Database Search


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MMsINC code: MMs01076152

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C19H23N3O2S/c1-21(2)18-9-5-16(6-10-18)15-20-17-7-11-19(12-8-17)25(23,24)22-13-3-4-14-22/h5-12,15H,3-4,13-14H2,1-2H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5494 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -3.70297	SlogP: 3.2877	Reactive groups: 0

Topological Properties
Globularity: 0.0401978	Sterimol/B1: 3.69163	Sterimol/B2: 3.8524	Sterimol/B3: 4.70196
Sterimol/B4: 4.73809	Sterimol/L: 19.9002

Surface and Volume Properties
Accessible surface: 636.184	Positive charged surface: 440.766	Negative charged surface: 195.418	Volume: 347.625
Hydrophobic surface: 561.464	Hydrophilic surface: 74.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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.