MMsINC Database Search


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MMsINC code: MMs02068165

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C)CCNC(=O)c1ccccc1

InChI:

InChI=1/C13H20N2O3S/c1-3-11(2)15-19(17,18)10-9-14-13(16)12-7-5-4-6-8-12/h4-8,11,15H,3,9-10H2,1-2H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.71383 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.19566	SlogP: 1.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0436656	Sterimol/B1: 2.45198	Sterimol/B2: 2.9482	Sterimol/B3: 4.38191
Sterimol/B4: 6.52855	Sterimol/L: 16.2255

Surface and Volume Properties
Accessible surface: 529.009	Positive charged surface: 312.434	Negative charged surface: 216.575	Volume: 270.625
Hydrophobic surface: 369.798	Hydrophilic surface: 159.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.