MMsINC Database Search


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MMsINC code: MMs02126334

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1c2c(nccc2)ccc1

InChI:

InChI=1/C13H15N3O2S/c17-19(18,16-9-7-14-8-10-16)13-5-1-4-12-11(13)3-2-6-15-12/h1-6,14H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1692 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -1.80276	SlogP: 0.8287	Reactive groups: 0

Topological Properties
Globularity: 0.117037	Sterimol/B1: 2.4594	Sterimol/B2: 3.0216	Sterimol/B3: 4.39816
Sterimol/B4: 7.32345	Sterimol/L: 12.0375

Surface and Volume Properties
Accessible surface: 454.133	Positive charged surface: 304.649	Negative charged surface: 145.209	Volume: 245.375
Hydrophobic surface: 353.594	Hydrophilic surface: 100.539

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

MMs02126335
LOPAC-ZINC04475242