MMsINC Database Search


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MMsINC code: MMs00115883

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C16H22N2O3S/c1-12-8-10-18(11-9-12)22(20,21)15-6-4-14(5-7-15)17-16(19)13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9714 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -3.07876	SlogP: 2.4557	Reactive groups: 0

Topological Properties
Globularity: 0.0743084	Sterimol/B1: 2.56505	Sterimol/B2: 2.98867	Sterimol/B3: 4.93984
Sterimol/B4: 6.11927	Sterimol/L: 17.5412

Surface and Volume Properties
Accessible surface: 574.705	Positive charged surface: 369.405	Negative charged surface: 205.3	Volume: 304.375
Hydrophobic surface: 416.125	Hydrophilic surface: 158.58

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.