MMsINC Database Search


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MMsINC code: MMs02676365

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1c2c(ccc1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0187 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -1.83396	SlogP: 0.8287	Reactive groups: 0

Topological Properties
Globularity: 0.115534	Sterimol/B1: 2.44412	Sterimol/B2: 3.09106	Sterimol/B3: 4.32616
Sterimol/B4: 7.26274	Sterimol/L: 12.103

Surface and Volume Properties
Accessible surface: 452.103	Positive charged surface: 311.792	Negative charged surface: 130.538	Volume: 247.75
Hydrophobic surface: 356.876	Hydrophilic surface: 95.227

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

MMs02676366
PUBCHEM-ZINC00402975