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MMsINC code: MMs03212384

Type: Neutral
Formula: C₁₆H₂₃N₃O₂S₂

SMILES:

S(=O)(=O)(NCCSCCN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C16H23N3O2S2/c1-19(2)15-7-3-6-14-13(15)5-4-8-16(14)23(20,21)18-10-12-22-11-9-17/h3-8,18H,9-12,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.094 kcal/mol

Physical Properties
Molecular Weight: 353.511 g/mol	logS: -3.71139	SlogP: 1.876	Reactive groups: 0

Topological Properties
Globularity: 0.104018	Sterimol/B1: 1.97182	Sterimol/B2: 4.01438	Sterimol/B3: 5.43038
Sterimol/B4: 8.55152	Sterimol/L: 17.9172

Surface and Volume Properties
Accessible surface: 618.171	Positive charged surface: 427.8	Negative charged surface: 183.97	Volume: 329.125
Hydrophobic surface: 444.574	Hydrophilic surface: 173.597

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

MMs03212385
PUBCHEM-ZINC05140666