MMsINC Database Search


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MMsINC code: MMs00225632

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2cc(OC)ccc2cc1C

InChI:

InChI=1/C21H23N3O2S/c1-14-11-15-5-10-18(26-4)12-19(15)23-21(14)27-13-20(25)22-16-6-8-17(9-7-16)24(2)3/h5-12H,13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.748 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.44077	SlogP: 4.34862	Reactive groups: 0

Topological Properties
Globularity: 0.0115554	Sterimol/B1: 2.03734	Sterimol/B2: 2.69594	Sterimol/B3: 3.50218
Sterimol/B4: 9.89063	Sterimol/L: 20.44

Surface and Volume Properties
Accessible surface: 677.318	Positive charged surface: 474.513	Negative charged surface: 197.213	Volume: 371.125
Hydrophobic surface: 581.935	Hydrophilic surface: 95.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.