MMsINC Database Search


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MMsINC code: MMs02779237

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S1\C(=C\c2cc(n(c2C)-c2cccnc2)C)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C18H17N3O2S/c1-4-8-20-17(22)16(24-18(20)23)10-14-9-12(2)21(13(14)3)15-6-5-7-19-11-15/h4-7,9-11H,1,8H2,2-3H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.731 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.01063	SlogP: 3.71144	Reactive groups: 0

Topological Properties
Globularity: 0.0600033	Sterimol/B1: 2.08399	Sterimol/B2: 2.31361	Sterimol/B3: 4.69147
Sterimol/B4: 7.43632	Sterimol/L: 17.0719

Surface and Volume Properties
Accessible surface: 578.789	Positive charged surface: 337.135	Negative charged surface: 241.654	Volume: 321.375
Hydrophobic surface: 393.752	Hydrophilic surface: 185.037

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.