MMsINC Database Search


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MMsINC code: MMs02678508

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1O)c1nc(ccn1)C

InChI:

InChI=1/C13H13N3O2S/c1-9-6-7-14-13(15-9)19-8-12(18)16-10-4-2-3-5-11(10)17/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)=54.889 kcal/mol

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

Topological Properties
Globularity: 0.0151941	Sterimol/B1: 2.24656	Sterimol/B2: 3.00347	Sterimol/B3: 3.15929
Sterimol/B4: 5.26208	Sterimol/L: 17.3791

Surface and Volume Properties
Accessible surface: 518.469	Positive charged surface: 324.905	Negative charged surface: 193.564	Volume: 252.125
Hydrophobic surface: 370.294	Hydrophilic surface: 148.175

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.