MMsINC Database Search


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MMsINC code: MMs03719028

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCCc1cccnc1)c1ccc(cc1)CCC

InChI:

InChI=1/C16H20N2O2S/c1-2-4-14-6-8-16(9-7-14)21(19,20)18-12-10-15-5-3-11-17-13-15/h3,5-9,11,13,18H,2,4,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3724 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.29845	SlogP: 2.55504	Reactive groups: 0

Topological Properties
Globularity: 0.0632509	Sterimol/B1: 3.66013	Sterimol/B2: 3.75119	Sterimol/B3: 3.872
Sterimol/B4: 7.45493	Sterimol/L: 16.7444

Surface and Volume Properties
Accessible surface: 569.124	Positive charged surface: 361.405	Negative charged surface: 207.719	Volume: 294.25
Hydrophobic surface: 447.269	Hydrophilic surface: 121.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.