MMsINC Database Search


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MMsINC code: MMs01995537

Type: Neutral
Formula: C₂₃H₂₆N₂O₄S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OC)c(OC)c2)c1N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O4S/c1-16-7-9-17(10-8-16)30(26,27)22-15-24-19-14-21(29-3)20(28-2)13-18(19)23(22)25-11-5-4-6-12-25/h7-10,13-15H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.799 kcal/mol

Physical Properties
Molecular Weight: 426.537 g/mol	logS: -5.19421	SlogP: 4.38352	Reactive groups: 0

Topological Properties
Globularity: 0.177698	Sterimol/B1: 2.2388	Sterimol/B2: 4.5473	Sterimol/B3: 6.45268
Sterimol/B4: 7.17389	Sterimol/L: 16.7957

Surface and Volume Properties
Accessible surface: 623.612	Positive charged surface: 435.079	Negative charged surface: 185.393	Volume: 392.125
Hydrophobic surface: 526.469	Hydrophilic surface: 97.143

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.