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MMsINC code: MMs01514362

Type: Neutral
Formula: C₁₈H₂₉N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(NN\C\2=C/CCCCCCCCCC/2)cc1

InChI:

InChI=1/C18H29N3O2S/c19-24(22,23)18-14-12-17(13-15-18)21-20-16-10-8-6-4-2-1-3-5-7-9-11-16/h10,12-15,20-21H,1-9,11H2,(H2,19,22,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0333 kcal/mol

Physical Properties
Molecular Weight: 351.515 g/mol	logS: -5.21603	SlogP: 4.049	Reactive groups: 0

Topological Properties
Globularity: 0.0472759	Sterimol/B1: 2.23666	Sterimol/B2: 3.43408	Sterimol/B3: 4.30006
Sterimol/B4: 6.47042	Sterimol/L: 18.0732

Surface and Volume Properties
Accessible surface: 611.132	Positive charged surface: 388.161	Negative charged surface: 222.97	Volume: 345.125
Hydrophobic surface: 448.857	Hydrophilic surface: 162.275

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

MMs01514363
ENAMINE-ZINC03572168