MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01997541

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H19NO3S/c1-11-7-8-12-14(10-23-16(12)9-11)17(20)19-15-6-4-3-5-13(15)18(21)22-2/h3-6,10-11H,7-9H2,1-2H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.299 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.99438	SlogP: 3.91174	Reactive groups: 0

Topological Properties
Globularity: 0.0281798	Sterimol/B1: 3.04356	Sterimol/B2: 3.47138	Sterimol/B3: 5.06969
Sterimol/B4: 5.57346	Sterimol/L: 16.732

Surface and Volume Properties
Accessible surface: 571.366	Positive charged surface: 375.026	Negative charged surface: 196.34	Volume: 310.25
Hydrophobic surface: 500.041	Hydrophilic surface: 71.325

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.