MMsINC Database Search


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MMsINC code: MMs03024170

Type: Neutral
Formula: C₁₈H₂₉NO₃S₂

SMILES:

S(S(O)(=O)=O)CCNCCCCc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C18H29NO3S2/c20-24(21,22)23-15-14-19-13-5-4-6-16-9-11-18(12-10-16)17-7-2-1-3-8-17/h9-12,17,19H,1-8,13-15H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8554 kcal/mol

Physical Properties
Molecular Weight: 371.566 g/mol	logS: -5.97617	SlogP: 3.61687	Reactive groups: 0

Topological Properties
Globularity: 0.0340696	Sterimol/B1: 2.50205	Sterimol/B2: 2.62871	Sterimol/B3: 4.32752
Sterimol/B4: 6.89267	Sterimol/L: 21.0836

Surface and Volume Properties
Accessible surface: 674.556	Positive charged surface: 448.787	Negative charged surface: 225.769	Volume: 359.5
Hydrophobic surface: 499.297	Hydrophilic surface: 175.259

Pharmacophoric Properties
Hydrogen bond donors: 4	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.