MMsINC Database Search


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MMsINC code: MMs03675045

Type: Ionized
Formula: C₂₁H₂₄N₃OS+

SMILES:

s1c2c(CC[NH+](C2)CC)c(C#N)c1NC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C21H23N3OS/c1-2-24-10-9-17-18(12-22)21(26-19(17)13-24)23-20(25)16-8-7-14-5-3-4-6-15(14)11-16/h7-8,11H,2-6,9-10,13H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6729 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -6.05811	SlogP: 2.97809	Reactive groups: 0

Topological Properties
Globularity: 0.028067	Sterimol/B1: 2.32978	Sterimol/B2: 2.44785	Sterimol/B3: 4.43711
Sterimol/B4: 7.63463	Sterimol/L: 20.245

Surface and Volume Properties
Accessible surface: 654.547	Positive charged surface: 442.525	Negative charged surface: 212.022	Volume: 362.875
Hydrophobic surface: 504.778	Hydrophilic surface: 149.769

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

MMs03675044
PUBCHEM-ZINC06325966