MMsINC Database Search


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MMsINC code: MMs02748967

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)NCc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O3S/c1-12-2-4-14(5-3-12)22(20,21)18-11-15(19)17-10-13-6-8-16-9-7-13/h2-9,18H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2717 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.37911	SlogP: 1.25112	Reactive groups: 0

Topological Properties
Globularity: 0.066825	Sterimol/B1: 2.33459	Sterimol/B2: 3.26033	Sterimol/B3: 3.93543
Sterimol/B4: 7.87409	Sterimol/L: 16.4604

Surface and Volume Properties
Accessible surface: 575.459	Positive charged surface: 356.378	Negative charged surface: 219.081	Volume: 289.625
Hydrophobic surface: 419.832	Hydrophilic surface: 155.627

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

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Ions/Tautomers related molecules: no related molecules available.