MMsINC Database Search


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MMsINC code: MMs01047430

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCc1ccccc1C)cccc2

InChI:

InChI=1/C21H24N2O2S/c1-15-7-3-4-8-17(15)13-22-20(24)11-12-21(25)23-14-16(2)26-19-10-6-5-9-18(19)23/h3-10,16H,11-14H2,1-2H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.768 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.15666	SlogP: 4.18522	Reactive groups: 0

Topological Properties
Globularity: 0.0473771	Sterimol/B1: 2.26025	Sterimol/B2: 5.33484	Sterimol/B3: 5.90045
Sterimol/B4: 6.23861	Sterimol/L: 19.2357

Surface and Volume Properties
Accessible surface: 652.8	Positive charged surface: 396.794	Negative charged surface: 256.006	Volume: 361.75
Hydrophobic surface: 531.574	Hydrophilic surface: 121.226

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.