MMsINC Database Search


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MMsINC code: MMs02118608

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(C(=O)Cc1ccccc1)CC(N)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8451 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.22584	SlogP: 1.37927	Reactive groups: 1

Topological Properties
Globularity: 0.0596332	Sterimol/B1: 2.14586	Sterimol/B2: 3.3902	Sterimol/B3: 3.95416
Sterimol/B4: 7.25801	Sterimol/L: 15.7752

Surface and Volume Properties
Accessible surface: 529.87	Positive charged surface: 335.82	Negative charged surface: 194.05	Volume: 258.25
Hydrophobic surface: 368.765	Hydrophilic surface: 161.105

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.