MMsINC Database Search


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MMsINC code: MMs00971724

Type: Ionized
Formula: C₂₂H₃₀N₃O₂S+

SMILES:

s1c-2c(cc1C(=O)NCC[NH+](CCCC)CC)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C22H29N3O2S/c1-4-7-13-24(5-2)14-12-23-21(26)19-15-17-20(28-19)16-10-8-9-11-18(16)25(6-3)22(17)27/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2593 kcal/mol

Physical Properties
Molecular Weight: 400.567 g/mol	logS: -5.52348	SlogP: 2.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0353795	Sterimol/B1: 2.4536	Sterimol/B2: 2.84884	Sterimol/B3: 4.93109
Sterimol/B4: 7.88033	Sterimol/L: 21.1362

Surface and Volume Properties
Accessible surface: 734.971	Positive charged surface: 483.212	Negative charged surface: 251.759	Volume: 405.5
Hydrophobic surface: 572.265	Hydrophilic surface: 162.706

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

search links for this molecule:

Parent related molecule:

MMs00971723
CHEMDIV-ZINC04939103