MMsINC Database Search


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MMsINC code: MMs01678430

Type: Neutral
Formula: C₁₆H₂₆N₃O₃S+

SMILES:

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

InChI:

InChI=1/C16H25N3O3S/c1-4-9-18-10-12-19(13-11-18)16(20)14-5-7-15(8-6-14)23(21,22)17(2)3/h5-8H,4,9-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8336 kcal/mol

Physical Properties
Molecular Weight: 340.468 g/mol	logS: -1.8899	SlogP: -0.3124	Reactive groups: 0

Topological Properties
Globularity: 0.0630761	Sterimol/B1: 2.73039	Sterimol/B2: 3.52838	Sterimol/B3: 3.88116
Sterimol/B4: 6.42814	Sterimol/L: 18.3241

Surface and Volume Properties
Accessible surface: 604.779	Positive charged surface: 449.848	Negative charged surface: 154.932	Volume: 332.625
Hydrophobic surface: 460.896	Hydrophilic surface: 143.883

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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Ions/Tautomers related molecules

MMs01678431
ENAMINE-ZINC06586350