MMsINC Database Search


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MMsINC code: MMs00534332

Type: Neutral
Formula: C₂₁H₂₁NO₅S

SMILES:

S(=O)(=O)(NCc1cc2OCOc2cc1)c1c2c(cccc2)c(OCCC)cc1

InChI:

InChI=1/C21H21NO5S/c1-2-11-25-18-9-10-21(17-6-4-3-5-16(17)18)28(23,24)22-13-15-7-8-19-20(12-15)27-14-26-19/h3-10,12,22H,2,11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1996 kcal/mol

Physical Properties
Molecular Weight: 399.467 g/mol	logS: -5.4031	SlogP: 4.1022	Reactive groups: 0

Topological Properties
Globularity: 0.0871955	Sterimol/B1: 2.34574	Sterimol/B2: 3.39731	Sterimol/B3: 5.91033
Sterimol/B4: 8.2141	Sterimol/L: 20.0914

Surface and Volume Properties
Accessible surface: 660.351	Positive charged surface: 400.145	Negative charged surface: 251.542	Volume: 363.75
Hydrophobic surface: 506.302	Hydrophilic surface: 154.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.