MMsINC Database Search


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MMsINC code: MMs01455779

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S=C(NCc1ccc(OC)cc1)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N4OS/c1-22-13-8-6-12(7-9-13)10-18-17(23)19-11-16-20-14-4-2-3-5-15(14)21-16/h2-9H,10-11H2,1H3,(H,20,21)(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.899 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -4.65867	SlogP: 3.2686	Reactive groups: 1

Topological Properties
Globularity: 0.0591155	Sterimol/B1: 2.1493	Sterimol/B2: 3.35562	Sterimol/B3: 4.50796
Sterimol/B4: 8.22222	Sterimol/L: 18.7655

Surface and Volume Properties
Accessible surface: 616.045	Positive charged surface: 383.847	Negative charged surface: 232.198	Volume: 311.5
Hydrophobic surface: 451.884	Hydrophilic surface: 164.161

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.