MMsINC Database Search


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MMsINC code: MMs02378329

Type: Neutral
Formula: C₁₁H₁₃NO₄S

SMILES:

S1CCNC1(Cc1cc(O)c(O)cc1)C(O)=O

InChI:

InChI=1/C11H13NO4S/c13-8-2-1-7(5-9(8)14)6-11(10(15)16)12-3-4-17-11/h1-2,5,12-14H,3-4,6H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9226 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -1.65547	SlogP: 0.75757	Reactive groups: 0

Topological Properties
Globularity: 0.112075	Sterimol/B1: 2.74459	Sterimol/B2: 3.19206	Sterimol/B3: 3.65547
Sterimol/B4: 6.03948	Sterimol/L: 12.7479

Surface and Volume Properties
Accessible surface: 432.953	Positive charged surface: 285.592	Negative charged surface: 147.361	Volume: 221.125
Hydrophobic surface: 221.537	Hydrophilic surface: 211.416

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

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Ions/Tautomers related molecules

MMs02378330
NCID-ZINC02028254