MMsINC Database Search


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MMsINC code: MMs02078461

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S₂

SMILES:

S\1c2cc(S(=O)(=O)C)ccc2N(CCC)/C/1=N/C(=O)CCCC

InChI:

InChI=1/C16H22N2O3S2/c1-4-6-7-15(19)17-16-18(10-5-2)13-9-8-12(23(3,20)21)11-14(13)22-16/h8-9,11H,4-7,10H2,1-3H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5669 kcal/mol

Physical Properties
Molecular Weight: 354.495 g/mol	logS: -4.50279	SlogP: 3.485	Reactive groups: 0

Topological Properties
Globularity: 0.0364814	Sterimol/B1: 3.08472	Sterimol/B2: 3.28802	Sterimol/B3: 3.41748
Sterimol/B4: 8.3861	Sterimol/L: 18.5054

Surface and Volume Properties
Accessible surface: 624.204	Positive charged surface: 388.109	Negative charged surface: 236.096	Volume: 327.75
Hydrophobic surface: 436.823	Hydrophilic surface: 187.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.