MMsINC Database Search


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

MMsINC code: MMs00022773

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(NCCN)ccc2

InChI:

InChI=1/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3966 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -2.80065	SlogP: 0.8914	Reactive groups: 0

Topological Properties
Globularity: 0.0183486	Sterimol/B1: 2.5155	Sterimol/B2: 2.56519	Sterimol/B3: 3.28866
Sterimol/B4: 7.39742	Sterimol/L: 15.4144

Surface and Volume Properties
Accessible surface: 468.853	Positive charged surface: 263.085	Negative charged surface: 194.698	Volume: 232.125
Hydrophobic surface: 277.411	Hydrophilic surface: 191.442

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.