MMsINC Database Search


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MMsINC code: MMs00857181

Type: Neutral
Formula: C₁₉H₂₁N₅OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nnc(n1C)-c1ccc(N)cc1

InChI:

InChI=1/C19H21N5OS/c1-3-13-4-10-16(11-5-13)21-17(25)12-26-19-23-22-18(24(19)2)14-6-8-15(20)9-7-14/h4-11H,3,12,20H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5995 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -6.89264	SlogP: 3.71667	Reactive groups: 0

Topological Properties
Globularity: 0.0126747	Sterimol/B1: 2.39492	Sterimol/B2: 3.87551	Sterimol/B3: 3.96536
Sterimol/B4: 3.99692	Sterimol/L: 23.4248

Surface and Volume Properties
Accessible surface: 667.329	Positive charged surface: 421.716	Negative charged surface: 245.612	Volume: 351.75
Hydrophobic surface: 467.011	Hydrophilic surface: 200.318

Pharmacophoric Properties
Hydrogen bond donors: 2	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.