MMsINC Database Search


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MMsINC code: MMs00899127

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)NCc1ccc(OC)cc1OC

InChI:

InChI=1/C20H25NO5S/c1-15-4-6-16(7-5-15)14-27(23,24)11-10-20(22)21-13-17-8-9-18(25-2)12-19(17)26-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2031 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -3.86668	SlogP: 3.16632	Reactive groups: 0

Topological Properties
Globularity: 0.0418514	Sterimol/B1: 2.15735	Sterimol/B2: 3.71854	Sterimol/B3: 5.77045
Sterimol/B4: 5.78867	Sterimol/L: 22.7667

Surface and Volume Properties
Accessible surface: 711.235	Positive charged surface: 485.112	Negative charged surface: 226.123	Volume: 368.75
Hydrophobic surface: 595.617	Hydrophilic surface: 115.618

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.