MMsINC Database Search


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MMsINC code: MMs01511531

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C20H23NO4S/c1-15-6-9-18(14-16(15)2)25-20(22)17-7-10-19(11-8-17)26(23,24)21-12-4-3-5-13-21/h6-11,14H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4895 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -5.11449	SlogP: 3.69724	Reactive groups: 0

Topological Properties
Globularity: 0.0422313	Sterimol/B1: 3.55703	Sterimol/B2: 4.27143	Sterimol/B3: 4.34021
Sterimol/B4: 4.55157	Sterimol/L: 19.6736

Surface and Volume Properties
Accessible surface: 634.222	Positive charged surface: 388.858	Negative charged surface: 245.363	Volume: 349.875
Hydrophobic surface: 549.799	Hydrophilic surface: 84.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.