MMsINC Database Search


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MMsINC code: MMs01366437

Type: Neutral
Formula: C₁₉H₁₇N₅OS₂

SMILES:

s1cc(nc1NC(=O)CSc1nc(cc(n1)C)C)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N5OS2/c1-11-7-12(2)22-18(21-11)27-10-17(25)24-19-23-16(9-26-19)14-8-20-15-6-4-3-5-13(14)15/h3-9,20H,10H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8618 kcal/mol

Physical Properties
Molecular Weight: 395.511 g/mol	logS: -6.69054	SlogP: 4.42904	Reactive groups: 0

Topological Properties
Globularity: 0.00331529	Sterimol/B1: 2.28825	Sterimol/B2: 2.51265	Sterimol/B3: 2.52024
Sterimol/B4: 8.11795	Sterimol/L: 20.9466

Surface and Volume Properties
Accessible surface: 670.58	Positive charged surface: 367.644	Negative charged surface: 291.751	Volume: 358.75
Hydrophobic surface: 494.858	Hydrophilic surface: 175.722

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.