MMsINC Database Search


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MMsINC code: MMs02082336

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1cc(C)c(cc1C)C

InChI:

InChI=1/C19H24N2O4S2/c1-14-12-16(3)19(13-15(14)2)27(24,25)20-17-6-8-18(9-7-17)21-10-4-5-11-26(21,22)23/h6-9,12-13,20H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3491 kcal/mol

Physical Properties
Molecular Weight: 408.543 g/mol	logS: -4.62097	SlogP: 3.34266	Reactive groups: 0

Topological Properties
Globularity: 0.166919	Sterimol/B1: 2.20777	Sterimol/B2: 3.19932	Sterimol/B3: 5.48888
Sterimol/B4: 8.27888	Sterimol/L: 14.3284

Surface and Volume Properties
Accessible surface: 626.897	Positive charged surface: 361.457	Negative charged surface: 265.441	Volume: 361.375
Hydrophobic surface: 498.564	Hydrophilic surface: 128.333

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.