MMsINC Database Search


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

MMsINC code: MMs01021878

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2N(CCOc2cc1)C(=O)C

InChI:

InChI=1/C16H17N3O4S/c1-12(20)19-7-8-23-16-5-4-14(9-15(16)19)24(21,22)18-11-13-3-2-6-17-10-13/h2-6,9-10,18H,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4812 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -2.0353	SlogP: 1.5718	Reactive groups: 0

Topological Properties
Globularity: 0.112234	Sterimol/B1: 2.48268	Sterimol/B2: 4.19041	Sterimol/B3: 4.69625
Sterimol/B4: 7.47654	Sterimol/L: 15.4929

Surface and Volume Properties
Accessible surface: 569.478	Positive charged surface: 367.127	Negative charged surface: 202.351	Volume: 302.375
Hydrophobic surface: 427.599	Hydrophilic surface: 141.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.