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MMsINC code: MMs01015336

Type: Tautomer
Formula: C₁₇H₁₈N₄OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C(C)C)c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C17H18N4OS/c1-11(2)12-3-5-13(6-4-12)19-16(22)10-23-17-20-14-7-8-18-9-15(14)21-17/h3-9,11,18H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.396 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -5.67037	SlogP: 3.7637	Reactive groups: 0

Topological Properties
Globularity: 0.0179494	Sterimol/B1: 2.49777	Sterimol/B2: 3.30814	Sterimol/B3: 4.25014
Sterimol/B4: 4.30231	Sterimol/L: 20.7685

Surface and Volume Properties
Accessible surface: 600.141	Positive charged surface: 353.907	Negative charged surface: 246.234	Volume: 308.875
Hydrophobic surface: 425.82	Hydrophilic surface: 174.321

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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Parent related molecule:

MMs01015335
CHEMDIV-ZINC06752187