MMsINC Database Search


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MMsINC code: MMs01385725

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(CCC(NC(=O)c1cc(ccc1)C)C(O)=O)C

InChI:

InChI=1/C13H17NO3S/c1-9-4-3-5-10(8-9)12(15)14-11(13(16)17)6-7-18-2/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5695 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.19442	SlogP: 1.93112	Reactive groups: 0

Topological Properties
Globularity: 0.0941431	Sterimol/B1: 2.54063	Sterimol/B2: 4.86849	Sterimol/B3: 5.00838
Sterimol/B4: 6.23693	Sterimol/L: 14.3163

Surface and Volume Properties
Accessible surface: 522.996	Positive charged surface: 294.544	Negative charged surface: 228.452	Volume: 256.375
Hydrophobic surface: 364.673	Hydrophilic surface: 158.323

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

MMs01385726
ENAMINE-ZINC03345125