MMsINC Database Search


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MMsINC code: MMs00843206

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1CNC(=O)C1N(Cc2ccc(cc2)C)C(=O)CC1

InChI:

InChI=1/C18H20N2O2S/c1-13-4-6-14(7-5-13)12-20-16(8-9-17(20)21)18(22)19-11-15-3-2-10-23-15/h2-7,10,16H,8-9,11-12H2,1H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.592 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.87861	SlogP: 3.39672	Reactive groups: 0

Topological Properties
Globularity: 0.0823609	Sterimol/B1: 2.3767	Sterimol/B2: 2.94588	Sterimol/B3: 4.38144
Sterimol/B4: 8.92658	Sterimol/L: 16.244

Surface and Volume Properties
Accessible surface: 593.888	Positive charged surface: 341.124	Negative charged surface: 252.764	Volume: 319
Hydrophobic surface: 516.821	Hydrophilic surface: 77.067

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