MMsINC Database Search


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

MMsINC code: MMs00014835

Type: Ionized
Formula: C₁₁H₇N₂O₃S₂-

SMILES:

S1CC(N=C1c1sc2cc(O)ccc2n1)C(=O)[O-]

InChI:

InChI=1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6945 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -3.39251	SlogP: 0.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0360577	Sterimol/B1: 2.91888	Sterimol/B2: 3.06242	Sterimol/B3: 4.09136
Sterimol/B4: 5.14282	Sterimol/L: 15.0229

Surface and Volume Properties
Accessible surface: 450.487	Positive charged surface: 207.819	Negative charged surface: 242.668	Volume: 222
Hydrophobic surface: 235.046	Hydrophilic surface: 215.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00014834
ACROSORGANICS-ZINC02584195