MMsINC Database Search


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MMsINC code: MMs00119676

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(OC)cc1)C

InChI:

InChI=1/C16H19N3O4S/c1-23-15-7-5-14(6-8-15)19(24(2,21)22)12-16(20)18-11-13-4-3-9-17-10-13/h3-10H,11-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7075 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.03115	SlogP: 1.439	Reactive groups: 0

Topological Properties
Globularity: 0.044652	Sterimol/B1: 2.19243	Sterimol/B2: 3.02598	Sterimol/B3: 3.46058
Sterimol/B4: 10.4095	Sterimol/L: 16.4753

Surface and Volume Properties
Accessible surface: 596.903	Positive charged surface: 392.68	Negative charged surface: 204.223	Volume: 314.375
Hydrophobic surface: 473.877	Hydrophilic surface: 123.026

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.