MMsINC Database Search


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MMsINC code: MMs03786857

Type: Ionized
Formula: C₂₀H₂₅N₃O₄S+2

SMILES:

S(=O)(=O)(N(CCC[NH3+])CCC[NH3+])c1cc2c(cc1)C(=O)c1c(cccc1)C2
=O

InChI:

InChI=1/C20H23N3O4S/c21-9-3-11-23(12-4-10-22)28(26,27)14-7-8-17-18(13-14)20(25)16-6-2-1-5-15(16)19(17)24/h1-2,5-8,13H,3-4,9-12,21-22H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9827 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.53604	SlogP: -0.2833	Reactive groups: 0

Topological Properties
Globularity: 0.0760193	Sterimol/B1: 2.89248	Sterimol/B2: 4.21336	Sterimol/B3: 5.79077
Sterimol/B4: 7.09142	Sterimol/L: 17.7207

Surface and Volume Properties
Accessible surface: 630.097	Positive charged surface: 432.6	Negative charged surface: 197.497	Volume: 372.75
Hydrophobic surface: 389.215	Hydrophilic surface: 240.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs03786856
PUBCHEM-ZINC06535871