MMsINC Database Search


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MMsINC code: MMs00133377

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H21NO4S/c1-3-20-15(17)13-4-6-14(7-5-13)21(18,19)16-10-8-12(2)9-11-16/h4-7,12H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0837 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -3.27675	SlogP: 2.2839	Reactive groups: 0

Topological Properties
Globularity: 0.122334	Sterimol/B1: 3.25651	Sterimol/B2: 3.73533	Sterimol/B3: 4.6369
Sterimol/B4: 6.53386	Sterimol/L: 15.2444

Surface and Volume Properties
Accessible surface: 546.557	Positive charged surface: 362.959	Negative charged surface: 183.598	Volume: 288.875
Hydrophobic surface: 406.155	Hydrophilic surface: 140.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.