MMsINC Database Search


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MMsINC code: MMs01042707

Type: Ionized
Formula: C₂₀H₂₉N₄O₃S+

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H28N4O3S/c1-4-23(5-2)13-11-21-20(25)19-14-17(15-22(19)3)28(26,27)24-12-10-16-8-6-7-9-18(16)24/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1059 kcal/mol

Physical Properties
Molecular Weight: 405.543 g/mol	logS: -2.47037	SlogP: 0.79017	Reactive groups: 0

Topological Properties
Globularity: 0.101291	Sterimol/B1: 3.0522	Sterimol/B2: 4.99899	Sterimol/B3: 6.05141
Sterimol/B4: 6.28598	Sterimol/L: 17.1933

Surface and Volume Properties
Accessible surface: 699.592	Positive charged surface: 485.145	Negative charged surface: 214.447	Volume: 392.875
Hydrophobic surface: 526.321	Hydrophilic surface: 173.271

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:

MMs01042706
CHEMDIV-ZINC06819195