MMsINC Database Search


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MMsINC code: MMs01181725

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S(CC(=O)N(Cc1[nH]ccn1)CCc1ccccc1)c1ccncc1

InChI:

InChI=1/C19H20N4OS/c24-19(15-25-17-6-9-20-10-7-17)23(14-18-21-11-12-22-18)13-8-16-4-2-1-3-5-16/h1-7,9-12H,8,13-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2919 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.24803	SlogP: 3.43467	Reactive groups: 0

Topological Properties
Globularity: 0.048599	Sterimol/B1: 2.82299	Sterimol/B2: 3.52159	Sterimol/B3: 3.64764
Sterimol/B4: 7.79391	Sterimol/L: 18.3441

Surface and Volume Properties
Accessible surface: 623.7	Positive charged surface: 394.57	Negative charged surface: 229.13	Volume: 342.875
Hydrophobic surface: 494.959	Hydrophilic surface: 128.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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.