MMsINC Database Search


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MMsINC code: MMs01503009

Type: Neutral
Formula: C₂₃H₂₁NO₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C23H21NO5S/c1-16-7-11-20(12-8-16)24(3)30(27,28)22-6-4-5-19(15-22)23(26)29-21-13-9-18(10-14-21)17(2)25/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.348 kcal/mol

Physical Properties
Molecular Weight: 423.489 g/mol	logS: -6.02255	SlogP: 4.24192	Reactive groups: 0

Topological Properties
Globularity: 0.0542204	Sterimol/B1: 1.969	Sterimol/B2: 3.36128	Sterimol/B3: 4.22461
Sterimol/B4: 11.2619	Sterimol/L: 18.3888

Surface and Volume Properties
Accessible surface: 703.723	Positive charged surface: 391.815	Negative charged surface: 311.908	Volume: 391.375
Hydrophobic surface: 580.738	Hydrophilic surface: 122.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.