MMsINC Database Search


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MMsINC code: MMs01277757

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\c1ccc(N(CC)CC)cc1O)c1cc(ccc1C)C

InChI:

InChI=1/C19H25N3O3S/c1-5-22(6-2)17-10-9-16(18(23)12-17)13-20-21-26(24,25)19-11-14(3)7-8-15(19)4/h7-13,21,23H,5-6H2,1-4H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.854 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -4.36691	SlogP: 3.16764	Reactive groups: 0

Topological Properties
Globularity: 0.0644761	Sterimol/B1: 3.2552	Sterimol/B2: 3.32427	Sterimol/B3: 5.01202
Sterimol/B4: 6.27428	Sterimol/L: 18.4667

Surface and Volume Properties
Accessible surface: 627.668	Positive charged surface: 398.379	Negative charged surface: 229.289	Volume: 359.25
Hydrophobic surface: 445.331	Hydrophilic surface: 182.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.