MMsINC Database Search


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MMsINC code: MMs02384001

Type: Ionized
Formula: C₇H₁₀NO₄S-

SMILES:

SCC(N(C(=O)C)C(=O)C)C(=O)[O-]

InChI:

InChI=1/C7H11NO4S/c1-4(9)8(5(2)10)6(3-13)7(11)12/h6,13H,3H2,1-2H3,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1532 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -1.3039	SlogP: -1.5703	Reactive groups: 1

Topological Properties
Globularity: 0.425212	Sterimol/B1: 2.4467	Sterimol/B2: 4.29076	Sterimol/B3: 4.53035
Sterimol/B4: 6.13515	Sterimol/L: 8.98954

Surface and Volume Properties
Accessible surface: 367.429	Positive charged surface: 178.06	Negative charged surface: 189.369	Volume: 175.125
Hydrophobic surface: 197.978	Hydrophilic surface: 169.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02384000
NCID-ZINC04362815