MMsINC Database Search


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MMsINC code: MMs01144460

Type: Neutral
Formula: C₂₀H₂₅NO₆S

SMILES:

S(Oc1cc(ccc1)CN(C(=O)c1cc(OC)ccc1)CCOC)(=O)(=O)CC

InChI:

InChI=1/C20H25NO6S/c1-4-28(23,24)27-19-10-5-7-16(13-19)15-21(11-12-25-2)20(22)17-8-6-9-18(14-17)26-3/h5-10,13-14H,4,11-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.452 kcal/mol

Physical Properties
Molecular Weight: 407.487 g/mol	logS: -3.98662	SlogP: 2.9789	Reactive groups: 1

Topological Properties
Globularity: 0.14192	Sterimol/B1: 4.15672	Sterimol/B2: 4.28531	Sterimol/B3: 5.26123
Sterimol/B4: 6.70311	Sterimol/L: 16.4158

Surface and Volume Properties
Accessible surface: 667.854	Positive charged surface: 453.955	Negative charged surface: 213.899	Volume: 375.375
Hydrophobic surface: 530.853	Hydrophilic surface: 137.001

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.