MMsINC Database Search


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MMsINC code: MMs01173765

Type: Neutral
Formula: C₂₁H₂₇NO₆S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1cc(OC)cc(OC)c1)CCCC)(=O)(=O)C

InChI:

InChI=1/C21H27NO6S/c1-5-6-11-22(15-16-7-9-18(10-8-16)28-29(4,24)25)21(23)17-12-19(26-2)14-20(13-17)27-3/h7-10,12-14H,5-6,11,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.801 kcal/mol

Physical Properties
Molecular Weight: 421.514 g/mol	logS: -4.61135	SlogP: 3.7511	Reactive groups: 0

Topological Properties
Globularity: 0.0639051	Sterimol/B1: 2.06386	Sterimol/B2: 3.70816	Sterimol/B3: 4.13923
Sterimol/B4: 11.2647	Sterimol/L: 17.9733

Surface and Volume Properties
Accessible surface: 695.339	Positive charged surface: 459.771	Negative charged surface: 235.568	Volume: 389.875
Hydrophobic surface: 546.461	Hydrophilic surface: 148.878

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.