MMsINC Database Search


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MMsINC code: MMs00744328

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)=61.872 kcal/mol

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

Topological Properties
Globularity: 0.0120607	Sterimol/B1: 1.969	Sterimol/B2: 3.00365	Sterimol/B3: 3.47322
Sterimol/B4: 6.36449	Sterimol/L: 22.2996

Surface and Volume Properties
Accessible surface: 625.446	Positive charged surface: 375.011	Negative charged surface: 250.435	Volume: 308.25
Hydrophobic surface: 513.208	Hydrophilic surface: 112.238

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.