MMsINC Database Search


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MMsINC code: MMs02609485

Type: Neutral
Formula: C₁₇H₂₂N₄OS

SMILES:

S(c1ccc(NC(=O)NC(C)(C)C)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H22N4OS/c1-11-10-12(2)19-16(18-11)23-14-8-6-13(7-9-14)20-15(22)21-17(3,4)5/h6-10H,1-5H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9203 kcal/mol

Physical Properties
Molecular Weight: 330.456 g/mol	logS: -5.38646	SlogP: 4.16464	Reactive groups: 0

Topological Properties
Globularity: 0.0634504	Sterimol/B1: 2.4809	Sterimol/B2: 2.63804	Sterimol/B3: 4.80076
Sterimol/B4: 6.94937	Sterimol/L: 17.7467

Surface and Volume Properties
Accessible surface: 613.856	Positive charged surface: 392.871	Negative charged surface: 220.985	Volume: 324.5
Hydrophobic surface: 456.851	Hydrophilic surface: 157.005

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.