MMsINC Database Search


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MMsINC code: MMs00490064

Type: Neutral
Formula: C₁₀H₁₁NO₄S

SMILES:

S1C(NCC1C(O)=O)c1cccc(O)c1O

InChI:

InChI=1/C10H11NO4S/c12-6-3-1-2-5(8(6)13)9-11-4-7(16-9)10(14)15/h1-3,7,9,11-13H,4H2,(H,14,15)/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5066 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -1.41877	SlogP: 0.9815	Reactive groups: 0

Topological Properties
Globularity: 0.0837615	Sterimol/B1: 2.42497	Sterimol/B2: 3.01218	Sterimol/B3: 4.10642
Sterimol/B4: 5.33014	Sterimol/L: 12.9207

Surface and Volume Properties
Accessible surface: 421.979	Positive charged surface: 256.357	Negative charged surface: 165.622	Volume: 203.125
Hydrophobic surface: 204.088	Hydrophilic surface: 217.891

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00490065
CHEMBLOCK-ZINC00052998