MMsINC Database Search


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MMsINC code: MMs00853469

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S(CC(=O)NC1CCCC1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C17H20N2O2S/c1-19-14-9-5-4-8-13(14)15(10-17(19)21)22-11-16(20)18-12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5384 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.29512	SlogP: 2.7959	Reactive groups: 0

Topological Properties
Globularity: 0.0236814	Sterimol/B1: 2.64813	Sterimol/B2: 3.12119	Sterimol/B3: 3.68195
Sterimol/B4: 7.54625	Sterimol/L: 17.4339

Surface and Volume Properties
Accessible surface: 566.853	Positive charged surface: 376.57	Negative charged surface: 190.282	Volume: 303.875
Hydrophobic surface: 454.501	Hydrophilic surface: 112.352

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