MMsINC Database Search


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MMsINC code: MMs03210783

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

SC(C(=O)NC(C(O)=O)c1ccccc1)C

InChI:

InChI=1/C11H13NO3S/c1-7(16)10(13)12-9(11(14)15)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,12,13)(H,14,15)/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9286 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.84252	SlogP: 1.3423	Reactive groups: 1

Topological Properties
Globularity: 0.130438	Sterimol/B1: 3.27283	Sterimol/B2: 3.7169	Sterimol/B3: 4.40195
Sterimol/B4: 5.2303	Sterimol/L: 13.2385

Surface and Volume Properties
Accessible surface: 455.632	Positive charged surface: 242.734	Negative charged surface: 212.897	Volume: 218
Hydrophobic surface: 271.003	Hydrophilic surface: 184.629

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs03210784
PUBCHEM-ZINC05138782