MMsINC Database Search


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MMsINC code: MMs00087233

Type: Neutral
Formula: C₁₃H₁₅NO₃S

SMILES:

S1CCC(NC(=O)c2ccccc2OCC)C1=O

InChI:

InChI=1/C13H15NO3S/c1-2-17-11-6-4-3-5-9(11)12(15)14-10-7-8-18-13(10)16/h3-6,10H,2,7-8H2,1H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3729 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -3.6384	SlogP: 1.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0461486	Sterimol/B1: 1.969	Sterimol/B2: 3.08925	Sterimol/B3: 4.10017
Sterimol/B4: 8.51429	Sterimol/L: 13.9033

Surface and Volume Properties
Accessible surface: 490.678	Positive charged surface: 299.682	Negative charged surface: 190.996	Volume: 246.25
Hydrophobic surface: 349.233	Hydrophilic surface: 141.445

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