MMsINC Database Search


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MMsINC code: MMs02188244

Type: Ionized
Formula: C₉H₁₅N₂O₄S-

SMILES:

S(CCC(NC=O)C(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/p-1/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8395 kcal/mol

Physical Properties
Molecular Weight: 247.295 g/mol	logS: -1.60911	SlogP: -1.8913	Reactive groups: 0

Topological Properties
Globularity: 0.101123	Sterimol/B1: 2.19549	Sterimol/B2: 3.23932	Sterimol/B3: 4.83444
Sterimol/B4: 5.89267	Sterimol/L: 14.3401

Surface and Volume Properties
Accessible surface: 475.524	Positive charged surface: 274.725	Negative charged surface: 200.798	Volume: 224.625
Hydrophobic surface: 226.3	Hydrophilic surface: 249.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02188243
MICROSOURCE-ZINC03874392