MMsINC Database Search


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MMsINC code: MMs01050563

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1cccc1C(NC(=O)CN1c2c(CCC1=O)cccc2)CC

InChI:

InChI=1/C18H20N2O2S/c1-2-14(16-8-5-11-23-16)19-17(21)12-20-15-7-4-3-6-13(15)9-10-18(20)22/h3-8,11,14H,2,9-10,12H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2329 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.82289	SlogP: 3.39027	Reactive groups: 0

Topological Properties
Globularity: 0.104443	Sterimol/B1: 2.41588	Sterimol/B2: 2.55521	Sterimol/B3: 5.12834
Sterimol/B4: 6.97811	Sterimol/L: 15.6302

Surface and Volume Properties
Accessible surface: 568.07	Positive charged surface: 331.157	Negative charged surface: 236.913	Volume: 314.875
Hydrophobic surface: 488.159	Hydrophilic surface: 79.911

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.