MMsINC Database Search


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MMsINC code: MMs01699507

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cc(nc1NC(=O)CCc1ccc(OC)cc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.74 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.95705	SlogP: 3.78497	Reactive groups: 0

Topological Properties
Globularity: 0.0258492	Sterimol/B1: 2.84838	Sterimol/B2: 3.23296	Sterimol/B3: 4.58499
Sterimol/B4: 5.73878	Sterimol/L: 21.58

Surface and Volume Properties
Accessible surface: 611.221	Positive charged surface: 400.105	Negative charged surface: 211.116	Volume: 318.375
Hydrophobic surface: 516.321	Hydrophilic surface: 94.9

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.