MMsINC Database Search


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MMsINC code: MMs00332086

Type: Neutral
Formula: C₁₅H₂₁NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)CCCc2ccc(cc2)C)CC1

InChI:

InChI=1/C15H21NO3S/c1-12-5-7-13(8-6-12)3-2-4-15(17)16-14-9-10-20(18,19)11-14/h5-8,14H,2-4,9-11H2,1H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9918 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -2.92532	SlogP: 1.62099	Reactive groups: 0

Topological Properties
Globularity: 0.0500784	Sterimol/B1: 2.60063	Sterimol/B2: 3.41519	Sterimol/B3: 4.41359
Sterimol/B4: 4.67916	Sterimol/L: 18.1949

Surface and Volume Properties
Accessible surface: 563.223	Positive charged surface: 340.89	Negative charged surface: 222.333	Volume: 283.625
Hydrophobic surface: 445.517	Hydrophilic surface: 117.706

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.