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MMsINC code: MMs01659178

Type: Tautomer
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C19H20N4O3S/c24-19(21-11-4-13-23-14-12-20-15-23)16-7-9-18(10-8-16)27(25,26)22-17-5-2-1-3-6-17/h1-3,5-10,12,14-15,22H,4,11,13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.633 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -3.68719	SlogP: 2.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0763401	Sterimol/B1: 2.44676	Sterimol/B2: 4.12635	Sterimol/B3: 4.36843
Sterimol/B4: 7.64563	Sterimol/L: 18.6935

Surface and Volume Properties
Accessible surface: 662.396	Positive charged surface: 411.605	Negative charged surface: 250.791	Volume: 351.625
Hydrophobic surface: 499.834	Hydrophilic surface: 162.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01659177
ENAMINE-ZINC06167917