MMsINC Database Search


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MMsINC code: MMs02153026

Type: Neutral
Formula: C₂₃H₂₁NO₃S

SMILES:

S(c1ccccc1C(=O)NCc1ccccc1)c1ccccc1COC(=O)C

InChI:

InChI=1/C23H21NO3S/c1-17(25)27-16-19-11-5-7-13-21(19)28-22-14-8-6-12-20(22)23(26)24-15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.958 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -6.53326	SlogP: 5.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0899677	Sterimol/B1: 2.45347	Sterimol/B2: 3.62628	Sterimol/B3: 5.38706
Sterimol/B4: 9.6739	Sterimol/L: 18.4558

Surface and Volume Properties
Accessible surface: 688.948	Positive charged surface: 390.967	Negative charged surface: 297.981	Volume: 379.25
Hydrophobic surface: 588.011	Hydrophilic surface: 100.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.