MMsINC Database Search


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MMsINC code: MMs03579934

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(N=Nc2ccc3c(cccc3)c2O)cc1

InChI:

InChI=1/C20H21N3O3S/c1-3-23(4-2)27(25,26)17-12-10-16(11-13-17)21-22-19-14-9-15-7-5-6-8-18(15)20(19)24/h5-14,24H,3-4H2,1-2H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9215 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.36159	SlogP: 4.9913	Reactive groups: 0

Topological Properties
Globularity: 0.0316525	Sterimol/B1: 2.38751	Sterimol/B2: 2.53888	Sterimol/B3: 5.36098
Sterimol/B4: 6.43182	Sterimol/L: 20.1114

Surface and Volume Properties
Accessible surface: 642.283	Positive charged surface: 358.814	Negative charged surface: 273.091	Volume: 358.5
Hydrophobic surface: 509.448	Hydrophilic surface: 132.835

Pharmacophoric Properties
Hydrogen bond donors: 1	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.