MMsINC Database Search


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MMsINC code: MMs01380101

Type: Ionized
Formula: C₁₉H₃₀N₃O₅S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCC([NH+]1CCOCC1)(C)C

InChI:

InChI=1/C19H29N3O5S/c1-19(2,21-6-10-26-11-7-21)15-20-18(23)16-4-3-5-17(14-16)28(24,25)22-8-12-27-13-9-22/h3-5,14H,6-13,15H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8563 kcal/mol

Physical Properties
Molecular Weight: 412.531 g/mol	logS: -2.55545	SlogP: -0.869	Reactive groups: 0

Topological Properties
Globularity: 0.0786163	Sterimol/B1: 2.47657	Sterimol/B2: 3.93559	Sterimol/B3: 4.44174
Sterimol/B4: 7.9647	Sterimol/L: 16.979

Surface and Volume Properties
Accessible surface: 648.83	Positive charged surface: 478.995	Negative charged surface: 169.835	Volume: 385.375
Hydrophobic surface: 501.874	Hydrophilic surface: 146.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01380100
ENAMINE-ZINC03336418