MMsINC Database Search


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MMsINC code: MMs03149279

Type: Neutral
Formula: C₁₉H₂₃N₃S

SMILES:

S=C(Nc1cc(ccc1)C)N\N=C(/CCCC)\c1ccccc1

InChI:

InChI=1/C19H23N3S/c1-3-4-13-18(16-10-6-5-7-11-16)21-22-19(23)20-17-12-8-9-15(2)14-17/h5-12,14H,3-4,13H2,1-2H3,(H2,20,22,23)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.453 kcal/mol

Physical Properties
Molecular Weight: 325.48 g/mol	logS: -6.48269	SlogP: 4.87592	Reactive groups: 0

Topological Properties
Globularity: 0.0765229	Sterimol/B1: 2.32005	Sterimol/B2: 2.41042	Sterimol/B3: 4.9627
Sterimol/B4: 10.0063	Sterimol/L: 15.4466

Surface and Volume Properties
Accessible surface: 634.014	Positive charged surface: 380.192	Negative charged surface: 253.822	Volume: 338.125
Hydrophobic surface: 522.271	Hydrophilic surface: 111.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.