MMsINC Database Search


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MMsINC code: MMs01242407

Type: Tautomer
Formula: C₁₅H₁₄N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(O)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C15H14N2O3S/c18-13(9-4-3-7-16-8-9)17-14-12(15(19)20)10-5-1-2-6-11(10)21-14/h3-4,7-8H,1-2,5-6H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5007 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.11995	SlogP: 2.97234	Reactive groups: 0

Topological Properties
Globularity: 0.0208503	Sterimol/B1: 2.9423	Sterimol/B2: 3.00458	Sterimol/B3: 3.18521
Sterimol/B4: 6.32898	Sterimol/L: 16.0819

Surface and Volume Properties
Accessible surface: 512.851	Positive charged surface: 335.061	Negative charged surface: 177.79	Volume: 270.375
Hydrophobic surface: 382.719	Hydrophilic surface: 130.132

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01242406
ENAMINE-ZINC01514358