MMsINC Database Search


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MMsINC code: MMs01088601

Type: Neutral
Formula: C₂₁H₃₄N₂O₇S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N1CCOCCOCCOCCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H34N2O7S/c1-3-20(22-31(25,26)19-6-4-18(2)5-7-19)21(24)23-8-10-27-12-14-29-16-17-30-15-13-28-11-9-23/h4-7,20,22H,3,8-17H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.246 kcal/mol

Physical Properties
Molecular Weight: 458.576 g/mol	logS: -3.01174	SlogP: 0.96052	Reactive groups: 0

Topological Properties
Globularity: 0.22685	Sterimol/B1: 2.86072	Sterimol/B2: 4.21765	Sterimol/B3: 6.28487
Sterimol/B4: 8.37406	Sterimol/L: 15.8131

Surface and Volume Properties
Accessible surface: 657.694	Positive charged surface: 493.29	Negative charged surface: 164.405	Volume: 430.125
Hydrophobic surface: 545.058	Hydrophilic surface: 112.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.