MMsINC Database Search


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MMsINC code: MMs00571613

Type: Ionized
Formula: C₂₀H₂₇N₂O₃S+

SMILES:

s1cccc1C(=O)CCNc1ccc(cc1)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C20H26N2O3S/c1-3-22(4-2)13-14-25-20(24)16-7-9-17(10-8-16)21-12-11-18(23)19-6-5-15-26-19/h5-10,15,21H,3-4,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1408 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -3.87883	SlogP: 2.5145	Reactive groups: 0

Topological Properties
Globularity: 0.0354631	Sterimol/B1: 2.52632	Sterimol/B2: 4.57809	Sterimol/B3: 5.12479
Sterimol/B4: 6.58409	Sterimol/L: 20.8017

Surface and Volume Properties
Accessible surface: 696.116	Positive charged surface: 439.034	Negative charged surface: 257.082	Volume: 379.625
Hydrophobic surface: 552.317	Hydrophilic surface: 143.799

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:

MMs00571612
CHEMBLOCK-ZINC04708724