MMsINC Database Search


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MMsINC code: MMs00978434

Type: Ionized
Formula: C₂₀H₂₉N₄O₂S+

SMILES:

S(CC(=O)NCCC[NH+]1CCN(CC1)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H28N4O2S/c1-22-10-12-24(13-11-22)9-5-8-21-19(25)15-27-18-14-20(26)23(2)17-7-4-3-6-16(17)18/h3-4,6-7,14H,5,8-13,15H2,1-2H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9743 kcal/mol

Physical Properties
Molecular Weight: 389.544 g/mol	logS: -3.4612	SlogP: 0.0737	Reactive groups: 0

Topological Properties
Globularity: 0.0484445	Sterimol/B1: 2.1936	Sterimol/B2: 3.97186	Sterimol/B3: 5.69617
Sterimol/B4: 5.81472	Sterimol/L: 21.0605

Surface and Volume Properties
Accessible surface: 699.47	Positive charged surface: 535.172	Negative charged surface: 164.298	Volume: 390.75
Hydrophobic surface: 553.52	Hydrophilic surface: 145.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00978433
CHEMDIV-ZINC05007872