MMsINC Database Search


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MMsINC code: MMs01216014

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(Oc1ccc(cc1)CN(CCOC)C(=O)NC1CCCCC1)(=O)(=O)C

InChI:

InChI=1/C18H28N2O5S/c1-24-13-12-20(18(21)19-16-6-4-3-5-7-16)14-15-8-10-17(11-9-15)25-26(2,22)23/h8-11,16H,3-7,12-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0777 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -3.15349	SlogP: 2.7821	Reactive groups: 0

Topological Properties
Globularity: 0.0659378	Sterimol/B1: 2.21769	Sterimol/B2: 3.30602	Sterimol/B3: 3.96124
Sterimol/B4: 8.76743	Sterimol/L: 17.7249

Surface and Volume Properties
Accessible surface: 645.091	Positive charged surface: 455.876	Negative charged surface: 189.216	Volume: 362.125
Hydrophobic surface: 536.414	Hydrophilic surface: 108.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.