MMsINC Database Search


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MMsINC code: MMs00703198

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

S=C1NC(=O)/C(/N1)=C/c1cc(n(c1C)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C20H23N3OS/c1-12-10-14(11-17-18(24)22-19(25)21-17)13(2)23(12)16-8-6-15(7-9-16)20(3,4)5/h6-11H,1-5H3,(H2,21,22,24,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3329 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -6.52216	SlogP: 3.73684	Reactive groups: 0

Topological Properties
Globularity: 0.0469438	Sterimol/B1: 2.10149	Sterimol/B2: 2.72743	Sterimol/B3: 4.486
Sterimol/B4: 7.00037	Sterimol/L: 18.0231

Surface and Volume Properties
Accessible surface: 632.981	Positive charged surface: 350.399	Negative charged surface: 282.582	Volume: 351.25
Hydrophobic surface: 394.922	Hydrophilic surface: 238.059

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.