MMsINC Database Search


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

MMsINC code: MMs01650174

Type: Tautomer
Formula: C₁₂H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)CNCC)ccc1

InChI:

InChI=1/C12H19N3O3S/c1-4-13-9-12(16)14-10-6-5-7-11(8-10)19(17,18)15(2)3/h5-8,13H,4,9H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2065 kcal/mol

Physical Properties
Molecular Weight: 285.368 g/mol	logS: -1.59468	SlogP: 0.4849	Reactive groups: 0

Topological Properties
Globularity: 0.0328908	Sterimol/B1: 3.02574	Sterimol/B2: 3.78524	Sterimol/B3: 4.34674
Sterimol/B4: 4.87315	Sterimol/L: 17.5604

Surface and Volume Properties
Accessible surface: 530.2	Positive charged surface: 377.795	Negative charged surface: 152.404	Volume: 266.375
Hydrophobic surface: 388.109	Hydrophilic surface: 142.091

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:

Parent related molecule:

MMs01650173
ENAMINE-ZINC06045765