MMsINC Database Search


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MMsINC code: MMs02031442

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)COc1ccccc1

InChI:

InChI=1/C18H17N3O2S/c22-17(12-23-16-6-2-1-3-7-16)20-10-8-15-13-24-18(21-15)14-5-4-9-19-11-14/h1-7,9,11,13H,8,10,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2255 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.88727	SlogP: 2.94277	Reactive groups: 0

Topological Properties
Globularity: 0.0178762	Sterimol/B1: 2.72419	Sterimol/B2: 3.26401	Sterimol/B3: 4.25013
Sterimol/B4: 5.97192	Sterimol/L: 20.9012

Surface and Volume Properties
Accessible surface: 624.926	Positive charged surface: 385.973	Negative charged surface: 238.953	Volume: 320
Hydrophobic surface: 534.572	Hydrophilic surface: 90.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.