MMsINC Database Search


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MMsINC code: MMs03504821

Type: Ionized
Formula: C₁₀H₉N₂O₃S-

SMILES:

S1CC(N=C1c1ncccc1O)(C(=O)[O-])C

InChI:

InChI=1/C10H10N2O3S/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7/h2-4,13H,5H2,1H3,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2074 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -2.09757	SlogP: -0.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0881747	Sterimol/B1: 2.15624	Sterimol/B2: 3.66307	Sterimol/B3: 3.85447
Sterimol/B4: 4.86112	Sterimol/L: 12.4151

Surface and Volume Properties
Accessible surface: 401.616	Positive charged surface: 219.661	Negative charged surface: 181.955	Volume: 198.375
Hydrophobic surface: 233.016	Hydrophilic surface: 168.6

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:

MMs03504820
PUBCHEM-ZINC06032145