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MMsINC code: MMs01047392

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C21H24N2O2S/c1-16-15-23(18-9-5-6-10-19(18)26-16)21(25)12-11-20(24)22-14-13-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2063 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -4.74421	SlogP: 3.65287	Reactive groups: 0

Topological Properties
Globularity: 0.0268232	Sterimol/B1: 2.05795	Sterimol/B2: 3.64179	Sterimol/B3: 3.69926
Sterimol/B4: 9.07859	Sterimol/L: 20.715

Surface and Volume Properties
Accessible surface: 664.522	Positive charged surface: 416.378	Negative charged surface: 248.144	Volume: 362.625
Hydrophobic surface: 539.562	Hydrophilic surface: 124.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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.