MMsINC Database Search


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MMsINC code: MMs02751314

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC1CCCC1

InChI:

InChI=1/C16H24N2O3S/c1-3-18(4-2)22(20,21)15-11-7-8-13(12-15)16(19)17-14-9-5-6-10-14/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9092 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.05491	SlogP: 2.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0618721	Sterimol/B1: 2.55308	Sterimol/B2: 2.9729	Sterimol/B3: 4.82873
Sterimol/B4: 7.22373	Sterimol/L: 17.0205

Surface and Volume Properties
Accessible surface: 573.47	Positive charged surface: 366.349	Negative charged surface: 207.121	Volume: 314.25
Hydrophobic surface: 446.495	Hydrophilic surface: 126.975

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.