MMsINC Database Search


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MMsINC code: MMs02009030

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1c2c(nc1N1CCN(CC1)c1ccccc1)cc1OCOc1c2

InChI:

InChI=1/C18H17N3O2S/c1-2-4-13(5-3-1)20-6-8-21(9-7-20)18-19-14-10-15-16(23-12-22-15)11-17(14)24-18/h1-5,10-11H,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.311 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.42483	SlogP: 3.3516	Reactive groups: 0

Topological Properties
Globularity: 0.020841	Sterimol/B1: 2.87689	Sterimol/B2: 2.87978	Sterimol/B3: 3.38566
Sterimol/B4: 4.15869	Sterimol/L: 19.8996

Surface and Volume Properties
Accessible surface: 569.719	Positive charged surface: 369.694	Negative charged surface: 200.025	Volume: 308.375
Hydrophobic surface: 460.684	Hydrophilic surface: 109.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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.