MMsINC Database Search


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MMsINC code: MMs00604205

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S=C(NC(=O)c1ccc(cc1)C)N1CC(OC(C1)C)C

InChI:

InChI=1/C15H20N2O2S/c1-10-4-6-13(7-5-10)14(18)16-15(20)17-8-11(2)19-12(3)9-17/h4-7,11-12H,8-9H2,1-3H3,(H,16,18,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.602 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -4.54527	SlogP: 2.11892	Reactive groups: 0

Topological Properties
Globularity: 0.0535278	Sterimol/B1: 3.49845	Sterimol/B2: 3.65588	Sterimol/B3: 3.84611
Sterimol/B4: 6.4714	Sterimol/L: 15.3824

Surface and Volume Properties
Accessible surface: 531.185	Positive charged surface: 323.953	Negative charged surface: 207.232	Volume: 283.625
Hydrophobic surface: 395.893	Hydrophilic surface: 135.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.