MMsINC Database Search


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MMsINC code: MMs00706989

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S=C(Nc1nc(ccc1)C)NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C18H21N3O2S/c1-3-4-12-23-15-10-8-14(9-11-15)17(22)21-18(24)20-16-7-5-6-13(2)19-16/h5-11H,3-4,12H2,1-2H3,(H2,19,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.158 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.27945	SlogP: 3.69572	Reactive groups: 0

Topological Properties
Globularity: 0.00539378	Sterimol/B1: 2.47561	Sterimol/B2: 2.51748	Sterimol/B3: 3.67054
Sterimol/B4: 5.90258	Sterimol/L: 21.3181

Surface and Volume Properties
Accessible surface: 636.482	Positive charged surface: 400.403	Negative charged surface: 236.079	Volume: 330.75
Hydrophobic surface: 492.855	Hydrophilic surface: 143.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.