MMsINC Database Search


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MMsINC code: MMs01209348

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2ccc(cc2)C)C1c1occc1

InChI:

InChI=1/C17H18N2O3S/c1-11-5-7-13(8-6-11)18-15(20)10-19-16(21)12(2)23-17(19)14-4-3-9-22-14/h3-9,12,17H,10H2,1-2H3,(H,18,20)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.486 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -4.9956	SlogP: 3.28472	Reactive groups: 0

Topological Properties
Globularity: 0.0586634	Sterimol/B1: 3.10996	Sterimol/B2: 4.29064	Sterimol/B3: 5.17379
Sterimol/B4: 5.61683	Sterimol/L: 16.4461

Surface and Volume Properties
Accessible surface: 587.702	Positive charged surface: 329.561	Negative charged surface: 258.141	Volume: 309.25
Hydrophobic surface: 461.968	Hydrophilic surface: 125.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.