MMsINC Database Search


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MMsINC code: MMs01214781

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1C(C)C(=O)N(CCC(=O)NC2CC2)C1c1ccccc1OC

InChI:

InChI=1/C17H22N2O3S/c1-11-16(21)19(10-9-15(20)18-12-7-8-12)17(23-11)13-5-3-4-6-14(13)22-2/h3-6,11-12,17H,7-10H2,1-2H3,(H,18,20)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8503 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -3.43093	SlogP: 2.4219	Reactive groups: 0

Topological Properties
Globularity: 0.189085	Sterimol/B1: 2.26284	Sterimol/B2: 3.94933	Sterimol/B3: 6.01427
Sterimol/B4: 9.50516	Sterimol/L: 14.1816

Surface and Volume Properties
Accessible surface: 609.334	Positive charged surface: 399.811	Negative charged surface: 209.523	Volume: 323.25
Hydrophobic surface: 429.084	Hydrophilic surface: 180.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.