MMsINC Database Search


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MMsINC code: MMs01811791

Type: Neutral
Formula: C₁₈H₂₀N₆O₃S₃

SMILES:

S1C(NC(=O)Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)=C(N(C)C1=S)C

InChI:

InChI=1/C18H20N6O3S3/c1-10-9-11(2)20-16(19-10)23-30(26,27)14-7-5-13(6-8-14)21-17(25)22-15-12(3)24(4)18(28)29-15/h5-9H,1-4H3,(H,19,20,23)(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7043 kcal/mol

Physical Properties
Molecular Weight: 464.595 g/mol	logS: -6.0611	SlogP: 3.16824	Reactive groups: 0

Topological Properties
Globularity: 0.0422082	Sterimol/B1: 2.21951	Sterimol/B2: 2.54616	Sterimol/B3: 5.77405
Sterimol/B4: 8.11774	Sterimol/L: 20.9752

Surface and Volume Properties
Accessible surface: 701.007	Positive charged surface: 381.742	Negative charged surface: 319.264	Volume: 393.75
Hydrophobic surface: 417.002	Hydrophilic surface: 284.005

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.