MMsINC Database Search


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MMsINC code: MMs01454171

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H26N2O4S/c24-21(22-13-12-18-4-2-1-3-5-18)11-8-19-6-9-20(10-7-19)28(25,26)23-14-16-27-17-15-23/h1-7,9-10H,8,11-17H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0764 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.50881	SlogP: 1.99894	Reactive groups: 0

Topological Properties
Globularity: 0.0207327	Sterimol/B1: 2.6649	Sterimol/B2: 3.6183	Sterimol/B3: 3.61882
Sterimol/B4: 4.55612	Sterimol/L: 23.105

Surface and Volume Properties
Accessible surface: 702.423	Positive charged surface: 457.71	Negative charged surface: 244.713	Volume: 384.25
Hydrophobic surface: 587.555	Hydrophilic surface: 114.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.