MMsINC Database Search


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MMsINC code: MMs01508512

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(CCC(NC(=O)COc1ccccc1)C(=O)NCC)C

InChI:

InChI=1/C15H22N2O3S/c1-3-16-15(19)13(9-10-21-2)17-14(18)11-20-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,16,19)(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3105 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -3.30126	SlogP: 1.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0399197	Sterimol/B1: 2.9426	Sterimol/B2: 2.94481	Sterimol/B3: 3.62717
Sterimol/B4: 8.71375	Sterimol/L: 18.1954

Surface and Volume Properties
Accessible surface: 606.348	Positive charged surface: 385.408	Negative charged surface: 220.941	Volume: 303.625
Hydrophobic surface: 462.971	Hydrophilic surface: 143.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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.