MMsINC Database Search


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MMsINC code: MMs01118088

Type: Ionized
Formula: C₉H₉N₂O₃S-

SMILES:

S1C2N(C(=O)C2N)C(C(=O)[O-])=C(C1)C=C

InChI:

InChI=1/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/p-1/t5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7386 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -2.1657	SlogP: -1.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0919932	Sterimol/B1: 3.04996	Sterimol/B2: 3.22377	Sterimol/B3: 3.45636
Sterimol/B4: 5.49955	Sterimol/L: 11.7968

Surface and Volume Properties
Accessible surface: 394.372	Positive charged surface: 147.762	Negative charged surface: 207.404	Volume: 191.125
Hydrophobic surface: 134.819	Hydrophilic surface: 259.553

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

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:

MMs01118087
CHEMSTAR-ZINC04554513