MMsINC Database Search


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MMsINC code: MMs00242760

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17N3OS/c1-13-4-7-15(8-5-13)21-17-9-6-14(11-19-17)18(22)20-12-16-3-2-10-23-16/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4682 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -4.25294	SlogP: 4.39152	Reactive groups: 0

Topological Properties
Globularity: 0.0313192	Sterimol/B1: 2.57356	Sterimol/B2: 3.52503	Sterimol/B3: 3.64157
Sterimol/B4: 8.59604	Sterimol/L: 15.9734

Surface and Volume Properties
Accessible surface: 593.877	Positive charged surface: 334.808	Negative charged surface: 259.069	Volume: 310.25
Hydrophobic surface: 518.36	Hydrophilic surface: 75.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.