MMsINC Database Search


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MMsINC code: MMs00290875

Type: Ionized
Formula: C₈H₁₁N₂O₃S-

SMILES:

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

InChI:

InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6301 kcal/mol

Physical Properties
Molecular Weight: 215.253 g/mol	logS: -1.42948	SlogP: -1.8741	Reactive groups: 0

Topological Properties
Globularity: 0.305811	Sterimol/B1: 2.03667	Sterimol/B2: 2.69421	Sterimol/B3: 4.9554
Sterimol/B4: 6.08381	Sterimol/L: 9.75844

Surface and Volume Properties
Accessible surface: 368.017	Positive charged surface: 162.603	Negative charged surface: 162.826	Volume: 184.5
Hydrophobic surface: 136.594	Hydrophilic surface: 231.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00290874
ASINEX-ZINC03869358