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MMsINC code: MMs01047303

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NCC1OCCC1

InChI:

InChI=1/C17H22N2O3S/c20-16(18-12-13-4-3-10-22-13)7-8-17(21)19-9-11-23-15-6-2-1-5-14(15)19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8026 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.28265	SlogP: 2.2007	Reactive groups: 0

Topological Properties
Globularity: 0.0176636	Sterimol/B1: 2.55516	Sterimol/B2: 2.91806	Sterimol/B3: 3.1167
Sterimol/B4: 7.71285	Sterimol/L: 19.2114

Surface and Volume Properties
Accessible surface: 602.395	Positive charged surface: 426.268	Negative charged surface: 176.127	Volume: 316.25
Hydrophobic surface: 484.157	Hydrophilic surface: 118.238

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.