MMsINC Database Search


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MMsINC code: MMs00132767

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(O)cc1)c1nc(ccn1)C

InChI:

InChI=1/C13H13N3O2S/c1-9-6-7-14-13(15-9)19-8-12(18)16-10-2-4-11(17)5-3-10/h2-7,17H,8H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6329 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -3.85875	SlogP: 2.22142	Reactive groups: 0

Topological Properties
Globularity: 0.0114972	Sterimol/B1: 2.31309	Sterimol/B2: 2.59436	Sterimol/B3: 2.95057
Sterimol/B4: 5.4113	Sterimol/L: 18.0388

Surface and Volume Properties
Accessible surface: 520.725	Positive charged surface: 326.873	Negative charged surface: 193.852	Volume: 252
Hydrophobic surface: 362.943	Hydrophilic surface: 157.782

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.