MMsINC Database Search


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MMsINC code: MMs01067006

Type: Ionized
Formula: C₂₀H₃₀N₃O₂S+

SMILES:

S1CC(N(C(=O)C)C12CC[NH+](CC2)C)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H29N3O2S/c1-14(2)16-5-7-17(8-6-16)21-19(25)18-13-26-20(23(18)15(3)24)9-11-22(4)12-10-20/h5-8,14,18H,9-13H2,1-4H3,(H,21,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.472 kcal/mol

Physical Properties
Molecular Weight: 376.545 g/mol	logS: -4.78783	SlogP: 1.7172	Reactive groups: 0

Topological Properties
Globularity: 0.0746878	Sterimol/B1: 3.7244	Sterimol/B2: 4.22916	Sterimol/B3: 4.6671
Sterimol/B4: 5.70852	Sterimol/L: 18.709

Surface and Volume Properties
Accessible surface: 645.11	Positive charged surface: 469.246	Negative charged surface: 175.864	Volume: 376.625
Hydrophobic surface: 495.308	Hydrophilic surface: 149.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01067005
CHEMDIV-ZINC06943404