MMsINC Database Search


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MMsINC code: MMs01528455

Type: Neutral
Formula: C₁₄H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N)c(NCCCC)cc1

InChI:

InChI=1/C14H25N3O2S/c1-4-7-10-16-14-9-8-12(11-13(14)15)20(18,19)17(5-2)6-3/h8-9,11,16H,4-7,10,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9081 kcal/mol

Physical Properties
Molecular Weight: 299.439 g/mol	logS: -2.5144	SlogP: 2.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0514111	Sterimol/B1: 2.95555	Sterimol/B2: 4.35749	Sterimol/B3: 4.73689
Sterimol/B4: 5.51877	Sterimol/L: 17.4699

Surface and Volume Properties
Accessible surface: 558.101	Positive charged surface: 389.776	Negative charged surface: 168.325	Volume: 297.875
Hydrophobic surface: 373.656	Hydrophilic surface: 184.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.