MMsINC Database Search


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MMsINC code: MMs00618685

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

S=C(Nc1ncccc1)NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19N3OS/c1-17(2,3)13-9-7-12(8-10-13)15(21)20-16(22)19-14-6-4-5-11-18-14/h4-11H,1-3H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.55 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -5.89106	SlogP: 3.5059	Reactive groups: 0

Topological Properties
Globularity: 0.0204841	Sterimol/B1: 2.36113	Sterimol/B2: 3.94225	Sterimol/B3: 4.26435
Sterimol/B4: 4.88687	Sterimol/L: 18.5114

Surface and Volume Properties
Accessible surface: 561.427	Positive charged surface: 338.313	Negative charged surface: 223.114	Volume: 306.125
Hydrophobic surface: 390.647	Hydrophilic surface: 170.78

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.