MMsINC Database Search


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MMsINC code: MMs03236931

Type: Neutral
Formula: C₁₉H₂₃N₃S

SMILES:

S(C(n1nnc2c1cccc2)(Cc1ccccc1)CCCC)C

InChI:

InChI=1/C19H23N3S/c1-3-4-14-19(23-2,15-16-10-6-5-7-11-16)22-18-13-9-8-12-17(18)20-21-22/h5-13H,3-4,14-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.914 kcal/mol

Physical Properties
Molecular Weight: 325.48 g/mol	logS: -5.4873	SlogP: 5.19147	Reactive groups: 0

Topological Properties
Globularity: 0.336758	Sterimol/B1: 2.4575	Sterimol/B2: 4.45576	Sterimol/B3: 5.66074
Sterimol/B4: 8.44236	Sterimol/L: 14.1672

Surface and Volume Properties
Accessible surface: 565.311	Positive charged surface: 315.374	Negative charged surface: 249.937	Volume: 330.5
Hydrophobic surface: 480.66	Hydrophilic surface: 84.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.