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MMsINC code: MMs02075811

Type: Neutral
Formula: C₁₆H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NCCN(C)C)c1cc2CCC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C16H23N3O3S/c1-18(2)9-7-17-23(21,22)14-10-12-4-3-8-19-15(20)6-5-13(11-14)16(12)19/h10-11,17H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6181 kcal/mol

Physical Properties
Molecular Weight: 337.444 g/mol	logS: -1.66828	SlogP: 0.75184	Reactive groups: 0

Topological Properties
Globularity: 0.110654	Sterimol/B1: 3.8952	Sterimol/B2: 4.14636	Sterimol/B3: 4.8238
Sterimol/B4: 6.08635	Sterimol/L: 15.0845

Surface and Volume Properties
Accessible surface: 573.873	Positive charged surface: 424.351	Negative charged surface: 149.522	Volume: 312.875
Hydrophobic surface: 451.927	Hydrophilic surface: 121.946

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

MMs02075812
IFLAB-ZINC05154107