MMsINC Database Search


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MMsINC code: MMs00433343

Type: Neutral
Formula: C₁₅H₂₃NO₄S₂

SMILES:

S(=O)(=O)(N(CCCC)C1CCS(=O)(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C15H23NO4S2/c1-3-4-10-16(14-9-11-21(17,18)12-14)22(19,20)15-7-5-13(2)6-8-15/h5-8,14H,3-4,9-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.886 kcal/mol

Physical Properties
Molecular Weight: 345.484 g/mol	logS: -3.27834	SlogP: 1.97292	Reactive groups: 0

Topological Properties
Globularity: 0.2204	Sterimol/B1: 2.57064	Sterimol/B2: 3.13562	Sterimol/B3: 6.0482
Sterimol/B4: 8.9108	Sterimol/L: 14.6875

Surface and Volume Properties
Accessible surface: 551.021	Positive charged surface: 307.474	Negative charged surface: 243.546	Volume: 310.125
Hydrophobic surface: 397.133	Hydrophilic surface: 153.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.