MMsINC Database Search


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MMsINC code: MMs02808649

Type: Neutral
Formula: C₁₆H₂₃N₃O₂S

SMILES:

S=C(NCC1OCCC1)N1CCN(CC1)c1ccccc1O

InChI:

InChI=1/C16H23N3O2S/c20-15-6-2-1-5-14(15)18-7-9-19(10-8-18)16(22)17-12-13-4-3-11-21-13/h1-2,5-6,13,20H,3-4,7-12H2,(H,17,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.312 kcal/mol

Physical Properties
Molecular Weight: 321.445 g/mol	logS: -3.15558	SlogP: 1.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0649812	Sterimol/B1: 2.50119	Sterimol/B2: 2.84378	Sterimol/B3: 5.50226
Sterimol/B4: 6.65123	Sterimol/L: 17.5168

Surface and Volume Properties
Accessible surface: 585.644	Positive charged surface: 416.22	Negative charged surface: 169.423	Volume: 310.5
Hydrophobic surface: 456.318	Hydrophilic surface: 129.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.