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COMGENEX-ZINC06833200

MMsINC code: MMs01212473

Type: Ionized
Formula: C₂₀H₃₂N₃O₂S+

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)NCC[NH+](C)C)C1c1ccccc1C

InChI:

InChI=1/C20H31N3O2S/c1-14(2)12-17(19(25)21-10-11-22(4)5)23-18(24)13-26-20(23)16-9-7-6-8-15(16)3/h6-9,14,17,20H,10-13H2,1-5H3,(H,21,25)/p+1/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0549 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.561 g/mol	logS: -4.52588	SlogP: 1.33992	Reactive groups: 0

Topological Properties
Globularity: 0.21382	Sterimol/B1: 2.31847	Sterimol/B2: 4.66985	Sterimol/B3: 7.2747
Sterimol/B4: 8.67207	Sterimol/L: 14.5422

Surface and Volume Properties
Accessible surface: 657.712	Positive charged surface: 474.557	Negative charged surface: 183.155	Volume: 392.875
Hydrophobic surface: 477.77	Hydrophilic surface: 179.942

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

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:

MMs01212472
COMGENEX-ZINC06833200