MMsINC Database Search


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MMsINC code: MMs01210840

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S=C1NC(C(C(=O)N(CC)CC)=C(N1C)C)c1ccccc1OC

InChI:

InChI=1/C18H25N3O2S/c1-6-21(7-2)17(22)15-12(3)20(4)18(24)19-16(15)13-10-8-9-11-14(13)23-5/h8-11,16H,6-7H2,1-5H3,(H,19,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3225 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -4.22836	SlogP: 2.7941	Reactive groups: 0

Topological Properties
Globularity: 0.179587	Sterimol/B1: 2.64966	Sterimol/B2: 3.39864	Sterimol/B3: 4.40241
Sterimol/B4: 9.07966	Sterimol/L: 12.273

Surface and Volume Properties
Accessible surface: 543.783	Positive charged surface: 360.5	Negative charged surface: 183.283	Volume: 342.375
Hydrophobic surface: 411.14	Hydrophilic surface: 132.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.