MMsINC Database Search


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MMsINC code: MMs01997922

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S₂

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C18H16N4O3S2/c1-13-10-11-19-18(20-13)22-27(24,25)16-7-4-14(5-8-16)21-17(23)9-6-15-3-2-12-26-15/h2-12H,1H3,(H,21,23)(H,19,20,22)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9332 kcal/mol

Physical Properties
Molecular Weight: 400.483 g/mol	logS: -5.14719	SlogP: 3.29922	Reactive groups: 0

Topological Properties
Globularity: 0.0518375	Sterimol/B1: 2.35547	Sterimol/B2: 2.49879	Sterimol/B3: 5.51148
Sterimol/B4: 8.84426	Sterimol/L: 18.4892

Surface and Volume Properties
Accessible surface: 648.027	Positive charged surface: 327.966	Negative charged surface: 320.062	Volume: 344.625
Hydrophobic surface: 496.21	Hydrophilic surface: 151.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.