MMsINC Database Search


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MMsINC code: MMs02661587

Type: Neutral
Formula: C₁₈H₂₃N₃OS

SMILES:

S=C(Nc1ccccc1)NCC(O)CNc1ccc(cc1C)C

InChI:

InChI=1/C18H23N3OS/c1-13-8-9-17(14(2)10-13)19-11-16(22)12-20-18(23)21-15-6-4-3-5-7-15/h3-10,16,19,22H,11-12H2,1-2H3,(H2,20,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.552 kcal/mol

Physical Properties
Molecular Weight: 329.468 g/mol	logS: -4.66748	SlogP: 3.06284	Reactive groups: 0

Topological Properties
Globularity: 0.0197211	Sterimol/B1: 2.74755	Sterimol/B2: 2.81568	Sterimol/B3: 3.82896
Sterimol/B4: 6.02449	Sterimol/L: 20.8004

Surface and Volume Properties
Accessible surface: 631.013	Positive charged surface: 387.743	Negative charged surface: 243.27	Volume: 331.25
Hydrophobic surface: 498.65	Hydrophilic surface: 132.363

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.