MMsINC Database Search


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MMsINC code: MMs03689128

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S1C(Cc2ccc(cc2)C(C)C)C(=O)N=C1Nc1ncccc1

InChI:

InChI=1/C18H19N3OS/c1-12(2)14-8-6-13(7-9-14)11-15-17(22)21-18(23-15)20-16-5-3-4-10-19-16/h3-10,12,15H,11H2,1-2H3,(H,19,20,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9639 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.65258	SlogP: 3.85757	Reactive groups: 0

Topological Properties
Globularity: 0.0304546	Sterimol/B1: 2.54766	Sterimol/B2: 4.0969	Sterimol/B3: 4.17235
Sterimol/B4: 4.97039	Sterimol/L: 19.1816

Surface and Volume Properties
Accessible surface: 591.53	Positive charged surface: 369.682	Negative charged surface: 221.848	Volume: 314.75
Hydrophobic surface: 428.646	Hydrophilic surface: 162.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.