MMsINC Database Search


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MMsINC code: MMs03904482

Type: Neutral
Formula: C₂₁H₂₅NO₅S

SMILES:

S1CCC(=O)N(Cc2cc(OC)cc(OC)c2)C1c1c(OC)cccc1OC

InChI:

InChI=1/C21H25NO5S/c1-24-15-10-14(11-16(12-15)25-2)13-22-19(23)8-9-28-21(22)20-17(26-3)6-5-7-18(20)27-4/h5-7,10-12,21H,8-9,13H2,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.879 kcal/mol

Physical Properties
Molecular Weight: 403.499 g/mol	logS: -4.29781	SlogP: 4.2472	Reactive groups: 0

Topological Properties
Globularity: 0.187251	Sterimol/B1: 2.48236	Sterimol/B2: 4.26706	Sterimol/B3: 6.69586
Sterimol/B4: 7.24811	Sterimol/L: 14.8111

Surface and Volume Properties
Accessible surface: 634.237	Positive charged surface: 491.833	Negative charged surface: 142.404	Volume: 379.875
Hydrophobic surface: 563.39	Hydrophilic surface: 70.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.