MMsINC Database Search


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MMsINC code: MMs02182808

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1[nH]c2c(n1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C14H13N3O3S/c1-20-10-6-8-11(9-7-10)21(18,19)17-14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1069 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -4.11854	SlogP: 2.3723	Reactive groups: 0

Topological Properties
Globularity: 0.118669	Sterimol/B1: 2.16557	Sterimol/B2: 3.20939	Sterimol/B3: 4.55177
Sterimol/B4: 8.58139	Sterimol/L: 13.0786

Surface and Volume Properties
Accessible surface: 512.82	Positive charged surface: 301.857	Negative charged surface: 210.962	Volume: 263.5
Hydrophobic surface: 373.441	Hydrophilic surface: 139.379

Pharmacophoric Properties
Hydrogen bond donors: 3	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.