MMsINC Database Search


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MMsINC code: MMs01346768

Type: Neutral
Formula: C₁₉H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H25N3O3S/c1-21(2)18(15-9-6-5-7-10-15)14-20-19(23)16-11-8-12-17(13-16)26(24,25)22(3)4/h5-13,18H,14H2,1-4H3,(H,20,23)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8895 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -3.08597	SlogP: 0.648	Reactive groups: 0

Topological Properties
Globularity: 0.116636	Sterimol/B1: 4.11659	Sterimol/B2: 4.66349	Sterimol/B3: 5.07256
Sterimol/B4: 5.86786	Sterimol/L: 16.5778

Surface and Volume Properties
Accessible surface: 633.63	Positive charged surface: 455.086	Negative charged surface: 178.544	Volume: 368.625
Hydrophobic surface: 486.188	Hydrophilic surface: 147.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01346769
ENAMINE-ZINC03278714