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MMsINC code: MMs01491164

Type: Neutral
Formula: C₁₂H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(NNC=2CCCCC=2)cc1

InChI:

InChI=1/C12H17N3O2S/c13-18(16,17)12-8-6-11(7-9-12)15-14-10-4-2-1-3-5-10/h4,6-9,14-15H,1-3,5H2,(H2,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3297 kcal/mol

Physical Properties
Molecular Weight: 267.353 g/mol	logS: -2.12471	SlogP: 1.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0308313	Sterimol/B1: 2.48668	Sterimol/B2: 2.70094	Sterimol/B3: 3.35932
Sterimol/B4: 5.24024	Sterimol/L: 15.9826

Surface and Volume Properties
Accessible surface: 497.373	Positive charged surface: 297.23	Negative charged surface: 200.143	Volume: 243.875
Hydrophobic surface: 331.078	Hydrophilic surface: 166.295

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs01491165
ENAMINE-ZINC03524983