MMsINC Database Search


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MMsINC code: MMs01481148

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(CC(=O)NC(CC)CC)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C18H25N3O2S/c1-5-13(6-2)19-16(22)11-24-18-20-15-10-8-7-9-14(15)17(23)21(18)12(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6023 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -5.01825	SlogP: 3.5763	Reactive groups: 0

Topological Properties
Globularity: 0.07871	Sterimol/B1: 2.16108	Sterimol/B2: 4.9839	Sterimol/B3: 6.08859
Sterimol/B4: 7.11079	Sterimol/L: 15.9128

Surface and Volume Properties
Accessible surface: 624.854	Positive charged surface: 413.039	Negative charged surface: 211.815	Volume: 342.375
Hydrophobic surface: 467.214	Hydrophilic surface: 157.64

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.