MMsINC Database Search


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MMsINC code: MMs03828329

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(Cc1occc1)CCNC(=O)\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3S/c1-20-15-7-4-14(5-8-15)6-9-17(19)18-10-12-22-13-16-3-2-11-21-16/h2-9,11H,10,12-13H2,1H3,(H,18,19)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1525 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.59856	SlogP: 3.6174	Reactive groups: 0

Topological Properties
Globularity: 0.032633	Sterimol/B1: 2.4414	Sterimol/B2: 2.68206	Sterimol/B3: 3.6457
Sterimol/B4: 8.89882	Sterimol/L: 17.9184

Surface and Volume Properties
Accessible surface: 612.218	Positive charged surface: 388.797	Negative charged surface: 223.421	Volume: 309.125
Hydrophobic surface: 518.992	Hydrophilic surface: 93.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.