MMsINC Database Search


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MMsINC code: MMs00012206

Type: Neutral
Formula: C₁₂H₁₃NO₄S

SMILES:

S(C(=O)C(NC(=O)c1ccccc1)C)CC(O)=O

InChI:

InChI=1/C12H13NO4S/c1-8(12(17)18-7-10(14)15)13-11(16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0898 kcal/mol

Physical Properties
Molecular Weight: 267.305 g/mol	logS: -3.23325	SlogP: 1.1493	Reactive groups: 0

Topological Properties
Globularity: 0.0349847	Sterimol/B1: 2.18479	Sterimol/B2: 2.41914	Sterimol/B3: 3.89288
Sterimol/B4: 6.32914	Sterimol/L: 16.721

Surface and Volume Properties
Accessible surface: 488.899	Positive charged surface: 267.517	Negative charged surface: 221.382	Volume: 237.25
Hydrophobic surface: 280.844	Hydrophilic surface: 208.055

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00012207
ACROSORGANICS-ZINC01891918