MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02748771

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)NCc1cccnc1)c1ccccc1

InChI:

InChI=1/C14H15N3O3S/c18-14(16-10-12-5-4-8-15-9-12)11-17-21(19,20)13-6-2-1-3-7-13/h1-9,17H,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2932 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -1.90519	SlogP: 0.9427	Reactive groups: 0

Topological Properties
Globularity: 0.0706862	Sterimol/B1: 2.41261	Sterimol/B2: 3.38648	Sterimol/B3: 4.37422
Sterimol/B4: 6.73967	Sterimol/L: 15.8758

Surface and Volume Properties
Accessible surface: 542.87	Positive charged surface: 321.988	Negative charged surface: 220.881	Volume: 272.625
Hydrophobic surface: 388.443	Hydrophilic surface: 154.427

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.