MMsINC Database Search


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MMsINC code: MMs00260590

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S₂

SMILES:

S(=O)(=O)(CCC#N)c1c2c(ccc1)c(S(=O)(=O)CCC#N)ccc2

InChI:

InChI=1/C16H14N2O4S2/c17-9-3-11-23(19,20)15-7-1-5-13-14(15)6-2-8-16(13)24(21,22)12-4-10-18/h1-2,5-8H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4682 kcal/mol

Physical Properties
Molecular Weight: 362.43 g/mol	logS: -4.06272	SlogP: 2.21457	Reactive groups: 0

Topological Properties
Globularity: 0.128554	Sterimol/B1: 2.47997	Sterimol/B2: 2.8828	Sterimol/B3: 5.94816
Sterimol/B4: 7.39059	Sterimol/L: 15.3072

Surface and Volume Properties
Accessible surface: 564.906	Positive charged surface: 266.251	Negative charged surface: 289.713	Volume: 303.625
Hydrophobic surface: 295.062	Hydrophilic surface: 269.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.