MMsINC Database Search


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MMsINC code: MMs00264412

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(OC)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8933 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.13283	SlogP: 1.7111	Reactive groups: 0

Topological Properties
Globularity: 0.102814	Sterimol/B1: 2.13016	Sterimol/B2: 3.38445	Sterimol/B3: 3.82251
Sterimol/B4: 10.6719	Sterimol/L: 13.0226

Surface and Volume Properties
Accessible surface: 524.741	Positive charged surface: 324.447	Negative charged surface: 200.294	Volume: 260.375
Hydrophobic surface: 423.239	Hydrophilic surface: 101.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.