MMsINC Database Search


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MMsINC code: MMs02419927

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N\N=C(/CCCCC)\CCC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O4S/c1-4-6-7-8-16(11-14-18(21)24-5-2)19-20-25(22,23)17-12-9-15(3)10-13-17/h9-10,12-13,20H,4-8,11,14H2,1-3H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9378 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -4.77147	SlogP: 3.55292	Reactive groups: 1

Topological Properties
Globularity: 0.140484	Sterimol/B1: 3.17419	Sterimol/B2: 5.99012	Sterimol/B3: 6.86751
Sterimol/B4: 8.88592	Sterimol/L: 15.7922

Surface and Volume Properties
Accessible surface: 705.213	Positive charged surface: 452.524	Negative charged surface: 252.689	Volume: 361.875
Hydrophobic surface: 537.396	Hydrophilic surface: 167.817

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.