MMsINC Database Search


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MMsINC code: MMs00018690

Type: Ionized
Formula: C₈H₁₁N₂O₃S-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])CCC#N

InChI:

InChI=1/C8H12N2O3S/c1-6(11)10-7(8(12)13)5-14-4-2-3-9/h7H,2,4-5H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0442 kcal/mol

Physical Properties
Molecular Weight: 215.253 g/mol	logS: -1.27793	SlogP: -1.11212	Reactive groups: 0

Topological Properties
Globularity: 0.0869356	Sterimol/B1: 2.48232	Sterimol/B2: 2.80637	Sterimol/B3: 3.77503
Sterimol/B4: 7.54509	Sterimol/L: 13.4609

Surface and Volume Properties
Accessible surface: 435.798	Positive charged surface: 245.705	Negative charged surface: 190.092	Volume: 194.75
Hydrophobic surface: 200.807	Hydrophilic surface: 234.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00018689
ACROSORGANICS-ZINC05167327