MMsINC Database Search


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MMsINC code: MMs00843205

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.33 kcal/mol

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

Topological Properties
Globularity: 0.0740572	Sterimol/B1: 2.52048	Sterimol/B2: 3.03872	Sterimol/B3: 4.46368
Sterimol/B4: 7.21697	Sterimol/L: 17.5555

Surface and Volume Properties
Accessible surface: 600.73	Positive charged surface: 339.122	Negative charged surface: 261.608	Volume: 318.125
Hydrophobic surface: 524.381	Hydrophilic surface: 76.349

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.