MMsINC Database Search


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MMsINC code: MMs03610580

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NCCCO)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9338 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -3.07665	SlogP: 1.48342	Reactive groups: 0

Topological Properties
Globularity: 0.0505425	Sterimol/B1: 2.29999	Sterimol/B2: 2.91413	Sterimol/B3: 5.54684
Sterimol/B4: 9.30609	Sterimol/L: 19.5595

Surface and Volume Properties
Accessible surface: 681.383	Positive charged surface: 481.086	Negative charged surface: 200.296	Volume: 360.625
Hydrophobic surface: 497.916	Hydrophilic surface: 183.467

Pharmacophoric Properties
Hydrogen bond donors: 3	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.