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MMsINC code: MMs01212522

Type: Neutral
Formula: C₁₆H₂₃N₃O₂S

SMILES:

S1CC(=O)N(CC(=O)NCCN(C)C)C1c1ccccc1C

InChI:

InChI=1/C16H23N3O2S/c1-12-6-4-5-7-13(12)16-19(15(21)11-22-16)10-14(20)17-8-9-18(2)3/h4-7,16H,8-11H2,1-3H3,(H,17,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9645 kcal/mol

Physical Properties
Molecular Weight: 321.445 g/mol	logS: -2.99085	SlogP: 1.34232	Reactive groups: 0

Topological Properties
Globularity: 0.109629	Sterimol/B1: 1.969	Sterimol/B2: 3.85324	Sterimol/B3: 6.77416
Sterimol/B4: 7.00485	Sterimol/L: 14.9019

Surface and Volume Properties
Accessible surface: 585.739	Positive charged surface: 415.344	Negative charged surface: 170.395	Volume: 314.75
Hydrophobic surface: 469.884	Hydrophilic surface: 115.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01212523
COMGENEX-ZINC06833243