MMsINC Database Search


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MMsINC code: MMs01751145

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CC1)C)-c1ccccc1

InChI:

InChI=1/C16H15N3OS/c1-10-13-9-14(15(20)17-11-7-8-11)21-16(13)19(18-10)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8275 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.96854	SlogP: 3.28762	Reactive groups: 0

Topological Properties
Globularity: 0.0313353	Sterimol/B1: 1.969	Sterimol/B2: 2.6175	Sterimol/B3: 3.26362
Sterimol/B4: 9.48213	Sterimol/L: 15.7036

Surface and Volume Properties
Accessible surface: 547.107	Positive charged surface: 288.709	Negative charged surface: 252.722	Volume: 281.75
Hydrophobic surface: 446.18	Hydrophilic surface: 100.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.