MMsINC Database Search


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MMsINC code: MMs00162344

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1C)C

InChI:

InChI=1/C18H17N3O2S/c1-11-7-8-15(12(2)9-11)21-17(23)13-5-3-4-6-14(13)20-18(21)24-10-16(19)22/h3-9H,10H2,1-2H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4684 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.87011	SlogP: 3.16984	Reactive groups: 0

Topological Properties
Globularity: 0.119697	Sterimol/B1: 3.57547	Sterimol/B2: 4.85569	Sterimol/B3: 5.09011
Sterimol/B4: 8.24936	Sterimol/L: 15.0508

Surface and Volume Properties
Accessible surface: 578.872	Positive charged surface: 342.573	Negative charged surface: 236.299	Volume: 315.625
Hydrophobic surface: 422.416	Hydrophilic surface: 156.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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.