MMsINC Database Search


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MMsINC code: MMs01254721

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1Cc1ccc(cc1)C

InChI:

InChI=1/C18H17N3O2S/c1-12-6-8-13(9-7-12)10-21-17(23)14-4-2-3-5-15(14)20-18(21)24-11-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6612 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.65368	SlogP: 3.12342	Reactive groups: 0

Topological Properties
Globularity: 0.13325	Sterimol/B1: 2.23663	Sterimol/B2: 5.79443	Sterimol/B3: 6.0199
Sterimol/B4: 7.65884	Sterimol/L: 14.4197

Surface and Volume Properties
Accessible surface: 585.613	Positive charged surface: 351.912	Negative charged surface: 233.701	Volume: 316.25
Hydrophobic surface: 416.469	Hydrophilic surface: 169.144

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.