MMsINC Database Search


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MMsINC code: MMs01411607

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C21H25NO6S/c1-5-22(6-2)29(25,26)19-9-7-8-17(13-19)21(24)28-14-18-12-16(15(3)23)10-11-20(18)27-4/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.271 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.46514	SlogP: 3.5517	Reactive groups: 0

Topological Properties
Globularity: 0.0351724	Sterimol/B1: 2.27251	Sterimol/B2: 4.40819	Sterimol/B3: 5.50053
Sterimol/B4: 7.56919	Sterimol/L: 18.6319

Surface and Volume Properties
Accessible surface: 689.424	Positive charged surface: 423.998	Negative charged surface: 265.427	Volume: 389.875
Hydrophobic surface: 514.062	Hydrophilic surface: 175.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.