MMsINC Database Search


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MMsINC code: MMs01783295

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(CCC(NCCC(=O)c1ccccc1)C(O)=O)C

InChI:

InChI=1/C14H19NO3S/c1-19-10-8-12(14(17)18)15-9-7-13(16)11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7095 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -2.52814	SlogP: 2.0553	Reactive groups: 0

Topological Properties
Globularity: 0.0586386	Sterimol/B1: 2.11734	Sterimol/B2: 3.05847	Sterimol/B3: 3.93904
Sterimol/B4: 9.09945	Sterimol/L: 15.9418

Surface and Volume Properties
Accessible surface: 547.527	Positive charged surface: 322.598	Negative charged surface: 224.929	Volume: 275
Hydrophobic surface: 383.069	Hydrophilic surface: 164.458

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.