MMsINC Database Search


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MMsINC code: MMs02908301

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cn1c2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H20N4O3S/c24-19(14-22-15-20-17-8-4-5-9-18(17)22)21-10-12-23(13-11-21)27(25,26)16-6-2-1-3-7-16/h1-9,15H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8181 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -3.62191	SlogP: 1.8358	Reactive groups: 0

Topological Properties
Globularity: 0.0652929	Sterimol/B1: 3.13247	Sterimol/B2: 3.42147	Sterimol/B3: 4.26059
Sterimol/B4: 5.88916	Sterimol/L: 19.1705

Surface and Volume Properties
Accessible surface: 620.842	Positive charged surface: 376.888	Negative charged surface: 243.954	Volume: 347.375
Hydrophobic surface: 517.962	Hydrophilic surface: 102.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.