MMsINC Database Search


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

MMsINC code: MMs03069594

Type: Ionized
Formula: C₁₁H₁₁N₂O₂S-

SMILES:

S1C=C(n2cc(nc12)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C11H12N2O2S/c14-10(15)8-5-13-9(6-16-11(13)12-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0822 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -3.11957	SlogP: 1.3409	Reactive groups: 0

Topological Properties
Globularity: 0.139243	Sterimol/B1: 3.45017	Sterimol/B2: 3.47252	Sterimol/B3: 4.08993
Sterimol/B4: 5.9382	Sterimol/L: 12.1541

Surface and Volume Properties
Accessible surface: 417.26	Positive charged surface: 202.45	Negative charged surface: 214.809	Volume: 209.125
Hydrophobic surface: 283.142	Hydrophilic surface: 134.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03069593
PUBCHEM-ZINC03749184