MMsINC Database Search


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MMsINC code: MMs02082333

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1cc(ccc1)C

InChI:

InChI=1/C17H20N2O4S2/c1-14-5-4-6-17(13-14)25(22,23)18-15-7-9-16(10-8-15)19-11-2-3-12-24(19,20)21/h4-10,13,18H,2-3,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9729 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.98658	SlogP: 2.72582	Reactive groups: 0

Topological Properties
Globularity: 0.0913249	Sterimol/B1: 2.82632	Sterimol/B2: 3.35363	Sterimol/B3: 4.55228
Sterimol/B4: 6.61101	Sterimol/L: 15.842

Surface and Volume Properties
Accessible surface: 578.418	Positive charged surface: 331.856	Negative charged surface: 246.562	Volume: 328.125
Hydrophobic surface: 443.907	Hydrophilic surface: 134.511

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.