MMsINC Database Search


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MMsINC code: MMs02973132

Type: Ionized
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N(CC(=O)N1CC[NH+](CC1)C)c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C22H29N3O3S/c1-18(2)19-9-11-20(12-10-19)25(29(27,28)21-7-5-4-6-8-21)17-22(26)24-15-13-23(3)14-16-24/h4-12,18H,13-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3401 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -4.71558	SlogP: 1.3622	Reactive groups: 0

Topological Properties
Globularity: 0.102665	Sterimol/B1: 3.44144	Sterimol/B2: 4.04156	Sterimol/B3: 5.16103
Sterimol/B4: 8.88541	Sterimol/L: 17.1872

Surface and Volume Properties
Accessible surface: 694.928	Positive charged surface: 491.23	Negative charged surface: 203.699	Volume: 413
Hydrophobic surface: 529.446	Hydrophilic surface: 165.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02973131
PUBCHEM-ZINC02980870