MMsINC Database Search


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MMsINC code: MMs00070955

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1OC)C

InChI:

InChI=1/C15H17N3O4S/c1-22-14-8-4-3-7-13(14)18(23(2,20)21)11-15(19)17-12-6-5-9-16-10-12/h3-10H,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.71 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -2.08711	SlogP: 1.4949	Reactive groups: 0

Topological Properties
Globularity: 0.184092	Sterimol/B1: 2.26543	Sterimol/B2: 2.61965	Sterimol/B3: 5.53844
Sterimol/B4: 7.7817	Sterimol/L: 14.0666

Surface and Volume Properties
Accessible surface: 546.051	Positive charged surface: 370.071	Negative charged surface: 175.98	Volume: 299.5
Hydrophobic surface: 447.502	Hydrophilic surface: 98.549

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.