MMsINC Database Search


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MMsINC code: MMs01405470

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cc(nc1NC(=O)C(Oc1cc(ccc1)C)C)-c1ncccc1

InChI:

InChI=1/C18H17N3O2S/c1-12-6-5-7-14(10-12)23-13(2)17(22)21-18-20-16(11-24-18)15-8-3-4-9-19-15/h3-11,13H,1-2H3,(H,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.907 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.81003	SlogP: 3.91952	Reactive groups: 0

Topological Properties
Globularity: 0.0233528	Sterimol/B1: 2.08657	Sterimol/B2: 2.2236	Sterimol/B3: 4.77925
Sterimol/B4: 6.86052	Sterimol/L: 19.5546

Surface and Volume Properties
Accessible surface: 611.614	Positive charged surface: 357.701	Negative charged surface: 253.913	Volume: 318.5
Hydrophobic surface: 512.719	Hydrophilic surface: 98.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.