MMsINC Database Search


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MMsINC code: MMs01979822

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C21H26N2O3S/c24-21(15-10-18-8-4-3-5-9-18)22-19-11-13-20(14-12-19)27(25,26)23-16-6-1-2-7-17-23/h3-5,8-9,11-14H,1-2,6-7,10,15-17H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8349 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.16774	SlogP: 3.82257	Reactive groups: 0

Topological Properties
Globularity: 0.0301475	Sterimol/B1: 2.92935	Sterimol/B2: 4.17158	Sterimol/B3: 4.46845
Sterimol/B4: 4.53644	Sterimol/L: 21.6663

Surface and Volume Properties
Accessible surface: 663.838	Positive charged surface: 416.458	Negative charged surface: 247.38	Volume: 372
Hydrophobic surface: 574.026	Hydrophilic surface: 89.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.