MMsINC Database Search


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MMsINC code: MMs03210583

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2cccc4)cc(NC)cc3)cc1)C

InChI:

InChI=1/C21H20N4O2S/c1-22-16-11-12-18-20(13-16)24-19-6-4-3-5-17(19)21(18)23-14-7-9-15(10-8-14)25-28(2,26)27/h3-13,22,25H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.937 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -5.07486	SlogP: 4.5448	Reactive groups: 0

Topological Properties
Globularity: 0.104151	Sterimol/B1: 2.08209	Sterimol/B2: 3.48834	Sterimol/B3: 4.90076
Sterimol/B4: 10.6394	Sterimol/L: 16.4926

Surface and Volume Properties
Accessible surface: 646.248	Positive charged surface: 391.171	Negative charged surface: 248.604	Volume: 361.75
Hydrophobic surface: 488.801	Hydrophilic surface: 157.447

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.