MMsINC Database Search


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MMsINC code: MMs02341116

Type: Neutral
Formula: C₁₆H₁₈N₄O₄S₂

SMILES:

S(=O)(=O)(N\N=C\C=N\NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18N4O4S2/c1-13-3-7-15(8-4-13)25(21,22)19-17-11-12-18-20-26(23,24)16-9-5-14(2)6-10-16/h3-12,19-20H,1-2H3/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.679 kcal/mol

Physical Properties
Molecular Weight: 394.476 g/mol	logS: -4.84678	SlogP: 1.53184	Reactive groups: 0

Topological Properties
Globularity: 0.121939	Sterimol/B1: 2.3641	Sterimol/B2: 3.33614	Sterimol/B3: 6.12378
Sterimol/B4: 7.89652	Sterimol/L: 16.6117

Surface and Volume Properties
Accessible surface: 674.965	Positive charged surface: 362.798	Negative charged surface: 312.168	Volume: 339.5
Hydrophobic surface: 448.861	Hydrophilic surface: 226.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.