MMsINC Database Search


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MMsINC code: MMs02052009

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O3S/c1-10-4-6-12(7-5-10)19(17,18)15-8-2-3-11(9-15)13(14)16/h4-7,11H,2-3,8-9H2,1H3,(H2,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0643 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.35978	SlogP: 0.88102	Reactive groups: 0

Topological Properties
Globularity: 0.204102	Sterimol/B1: 3.28209	Sterimol/B2: 3.38433	Sterimol/B3: 5.40871
Sterimol/B4: 6.3957	Sterimol/L: 12.6057

Surface and Volume Properties
Accessible surface: 481.474	Positive charged surface: 297.019	Negative charged surface: 184.455	Volume: 256.75
Hydrophobic surface: 324.528	Hydrophilic surface: 156.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.