MMsINC Database Search


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MMsINC code: MMs00177340

Type: Ionized
Formula: C₂₂H₃₀N₃O₄S+

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C22H29N3O4S/c1-3-24-13-15-25(16-14-24)22(26)18-29-20-9-11-21(12-10-20)30(27,28)23(2)17-19-7-5-4-6-8-19/h4-12H,3,13-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8163 kcal/mol

Physical Properties
Molecular Weight: 432.565 g/mol	logS: -3.53285	SlogP: 0.8995	Reactive groups: 0

Topological Properties
Globularity: 0.0541144	Sterimol/B1: 3.31407	Sterimol/B2: 3.43111	Sterimol/B3: 4.58863
Sterimol/B4: 8.15667	Sterimol/L: 19.6019

Surface and Volume Properties
Accessible surface: 742.192	Positive charged surface: 501.274	Negative charged surface: 240.918	Volume: 418.5
Hydrophobic surface: 588.528	Hydrophilic surface: 153.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00177339
ASINEX-ZINC00813994