MMsINC Database Search


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MMsINC code: MMs00086637

Type: Neutral
Formula: C₁₃H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(OC)n1)C)c1ccc(cc1)C

InChI:

InChI=1/C13H15N3O3S/c1-9-4-6-11(7-5-9)20(17,18)16-13-14-10(2)8-12(15-13)19-3/h4-8H,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.9999 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -3.70027	SlogP: 1.90284	Reactive groups: 0

Topological Properties
Globularity: 0.23322	Sterimol/B1: 2.19378	Sterimol/B2: 4.45395	Sterimol/B3: 4.95768
Sterimol/B4: 6.75475	Sterimol/L: 13.8159

Surface and Volume Properties
Accessible surface: 509.04	Positive charged surface: 316.308	Negative charged surface: 192.732	Volume: 259.875
Hydrophobic surface: 389.489	Hydrophilic surface: 119.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.