MMsINC Database Search


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MMsINC code: MMs01507262

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1CC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H22N2O3S/c1-12-3-6-15(11-13(12)2)22(20,21)18-9-7-17(8-10-18)16(19)14-4-5-14/h3,6,11,14H,4-5,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6112 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.77056	SlogP: 1.54634	Reactive groups: 0

Topological Properties
Globularity: 0.110853	Sterimol/B1: 2.68191	Sterimol/B2: 2.92895	Sterimol/B3: 5.63491
Sterimol/B4: 5.87884	Sterimol/L: 16.5848

Surface and Volume Properties
Accessible surface: 561.563	Positive charged surface: 356.188	Negative charged surface: 205.375	Volume: 307.375
Hydrophobic surface: 441.447	Hydrophilic surface: 120.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.