MMsINC Database Search


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MMsINC code: MMs01390558

Type: Ionized
Formula: C₂₀H₃₂N₃O₄S+

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCC1([NH+]2CCOCC2)CCCCC1

InChI:

InChI=1/C20H31N3O4S/c1-22(2)28(25,26)18-8-6-7-17(15-18)19(24)21-16-20(9-4-3-5-10-20)23-11-13-27-14-12-23/h6-8,15H,3-5,9-14,16H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9561 kcal/mol

Physical Properties
Molecular Weight: 410.559 g/mol	logS: -3.08069	SlogP: 0.2847	Reactive groups: 0

Topological Properties
Globularity: 0.123832	Sterimol/B1: 2.23584	Sterimol/B2: 5.08022	Sterimol/B3: 6.08882
Sterimol/B4: 6.11066	Sterimol/L: 15.8332

Surface and Volume Properties
Accessible surface: 649.478	Positive charged surface: 499.446	Negative charged surface: 150.032	Volume: 398.375
Hydrophobic surface: 546.758	Hydrophilic surface: 102.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01390557
ENAMINE-ZINC03352633