MMsINC Database Search


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MMsINC code: MMs00888562

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1onc(n1)-c1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H20N4O4S/c1-14-8-10-16(11-9-14)28(25,26)23(2)13-17(24)20-12-18-21-19(22-27-18)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8102 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -5.51168	SlogP: 2.24832	Reactive groups: 0

Topological Properties
Globularity: 0.0634988	Sterimol/B1: 2.16059	Sterimol/B2: 3.00283	Sterimol/B3: 5.49531
Sterimol/B4: 9.65502	Sterimol/L: 18.0914

Surface and Volume Properties
Accessible surface: 663.158	Positive charged surface: 390.022	Negative charged surface: 273.136	Volume: 362.875
Hydrophobic surface: 510.242	Hydrophilic surface: 152.916

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.