MMsINC Database Search


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MMsINC code: MMs00444412

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)NC

InChI:

InChI=1/C12H18N2O3S2/c1-9-3-5-14(6-4-9)19(16,17)10-7-11(18-8-10)12(15)13-2/h7-9H,3-6H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0428 kcal/mol

Physical Properties
Molecular Weight: 302.419 g/mol	logS: -2.52061	SlogP: 1.5283	Reactive groups: 0

Topological Properties
Globularity: 0.0607555	Sterimol/B1: 2.54596	Sterimol/B2: 2.95569	Sterimol/B3: 4.91644
Sterimol/B4: 5.54929	Sterimol/L: 16.3415

Surface and Volume Properties
Accessible surface: 510.677	Positive charged surface: 326.244	Negative charged surface: 184.433	Volume: 264
Hydrophobic surface: 382.427	Hydrophilic surface: 128.25

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.