MMsINC Database Search


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MMsINC code: MMs02011866

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H26N2O4S/c1-4-13-23(14-5-2)28(26,27)20-11-9-17(10-12-20)21(25)22-19-8-6-7-18(15-19)16(3)24/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.229 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.63866	SlogP: 3.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0732479	Sterimol/B1: 2.16377	Sterimol/B2: 2.33143	Sterimol/B3: 6.52396
Sterimol/B4: 7.89271	Sterimol/L: 19.4394

Surface and Volume Properties
Accessible surface: 685.937	Positive charged surface: 400.419	Negative charged surface: 285.518	Volume: 385.25
Hydrophobic surface: 511.973	Hydrophilic surface: 173.964

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.