MMsINC Database Search


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MMsINC code: MMs01698146

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CC1CCCCC1

InChI:

InChI=1/C16H24N2O3S/c17-22(20,21)15-8-6-13(7-9-15)10-11-18-16(19)12-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8792 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -4.50228	SlogP: 1.96307	Reactive groups: 0

Topological Properties
Globularity: 0.036877	Sterimol/B1: 2.77658	Sterimol/B2: 3.05575	Sterimol/B3: 4.40587
Sterimol/B4: 5.37259	Sterimol/L: 19.6537

Surface and Volume Properties
Accessible surface: 591.545	Positive charged surface: 395.282	Negative charged surface: 196.262	Volume: 309
Hydrophobic surface: 419.612	Hydrophilic surface: 171.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01698147
ENAMINE-ZINC06788380