MMsINC Database Search


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MMsINC code: MMs01380576

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)Nc1ccc(N(C(C)C)CC)cc1

InChI:

InChI=1/C20H23N3O2S/c1-4-23(13(2)3)16-8-6-15(7-9-16)21-20(25)14-5-10-18-17(11-14)22-19(24)12-26-18/h5-11,13H,4,12H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.663 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -5.63624	SlogP: 4.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0327674	Sterimol/B1: 1.97209	Sterimol/B2: 2.92188	Sterimol/B3: 5.41912
Sterimol/B4: 5.60816	Sterimol/L: 19.3383

Surface and Volume Properties
Accessible surface: 625.862	Positive charged surface: 378.611	Negative charged surface: 247.25	Volume: 352.5
Hydrophobic surface: 414.028	Hydrophilic surface: 211.834

Pharmacophoric Properties
Hydrogen bond donors: 2	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.