MMsINC Database Search


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MMsINC code: MMs01031303

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1Nc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-15-7-13-18(14-8-15)26(23,24)22-20-6-4-3-5-19(20)21-16-9-11-17(25-2)12-10-16/h7-14,19-22H,3-6H2,1-2H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9309 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.29388	SlogP: 3.70522	Reactive groups: 0

Topological Properties
Globularity: 0.0688644	Sterimol/B1: 3.13865	Sterimol/B2: 4.24325	Sterimol/B3: 5.30492
Sterimol/B4: 5.35802	Sterimol/L: 19.6683

Surface and Volume Properties
Accessible surface: 634.054	Positive charged surface: 409.35	Negative charged surface: 224.704	Volume: 360.625
Hydrophobic surface: 541.12	Hydrophilic surface: 92.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.