MMsINC Database Search


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MMsINC code: MMs01376148

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C20H24N2O2S/c1-25-15-13-18(22-19(23)17-10-6-3-7-11-17)20(24)21-14-12-16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,21,24)(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7105 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -4.7266	SlogP: 2.89697	Reactive groups: 0

Topological Properties
Globularity: 0.0460412	Sterimol/B1: 2.41703	Sterimol/B2: 3.32984	Sterimol/B3: 4.05758
Sterimol/B4: 10.0903	Sterimol/L: 19.186

Surface and Volume Properties
Accessible surface: 675.813	Positive charged surface: 390.183	Negative charged surface: 285.63	Volume: 357.75
Hydrophobic surface: 573.299	Hydrophilic surface: 102.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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.