MMsINC Database Search


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MMsINC code: MMs00968673

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C19H19N3O3S/c1-14-17(22-19(25-14)16-7-3-2-4-8-16)12-26(24)13-18(23)21-11-15-6-5-9-20-10-15/h2-10H,11-13H2,1H3,(H,21,23)/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9694 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.26792	SlogP: 3.14292	Reactive groups: 0

Topological Properties
Globularity: 0.0236374	Sterimol/B1: 2.07183	Sterimol/B2: 3.41547	Sterimol/B3: 3.4756
Sterimol/B4: 8.38356	Sterimol/L: 21.7225

Surface and Volume Properties
Accessible surface: 665.041	Positive charged surface: 436.921	Negative charged surface: 228.119	Volume: 343.375
Hydrophobic surface: 545.714	Hydrophilic surface: 119.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.