MMsINC Database Search


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MMsINC code: MMs00134078

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

s1c2nc3c(cc(OC)cc3)cc2c(N)c1C(OCC)=O

InChI:

InChI=1/C15H14N2O3S/c1-3-20-15(18)13-12(16)10-7-8-6-9(19-2)4-5-11(8)17-14(10)21-13/h4-7H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3562 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.87147	SlogP: 3.217	Reactive groups: 0

Topological Properties
Globularity: 0.00607988	Sterimol/B1: 2.37509	Sterimol/B2: 2.37601	Sterimol/B3: 2.99897
Sterimol/B4: 5.75348	Sterimol/L: 18.9826

Surface and Volume Properties
Accessible surface: 526.937	Positive charged surface: 331.774	Negative charged surface: 184.809	Volume: 272.25
Hydrophobic surface: 387.336	Hydrophilic surface: 139.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.