MMsINC Database Search


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MMsINC code: MMs00746828

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(Cc1occc1)CCNC(=O)Cc1ccccc1

InChI:

InChI=1/C15H17NO2S/c17-15(11-13-5-2-1-3-6-13)16-8-10-19-12-14-7-4-9-18-14/h1-7,9H,8,10-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0512 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -4.10383	SlogP: 3.13807	Reactive groups: 0

Topological Properties
Globularity: 0.041472	Sterimol/B1: 2.097	Sterimol/B2: 3.60388	Sterimol/B3: 3.74314
Sterimol/B4: 4.50861	Sterimol/L: 19.0685

Surface and Volume Properties
Accessible surface: 561.015	Positive charged surface: 329.04	Negative charged surface: 231.974	Volume: 272.875
Hydrophobic surface: 466.665	Hydrophilic surface: 94.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.