MMsINC Database Search


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MMsINC code: MMs00276752

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccccc1OC)c1nc(cc(n1)C)C

InChI:

InChI=1/C21H21N3O2S/c1-14-12-15(2)23-21(22-14)27-13-16-8-10-17(11-9-16)20(25)24-18-6-4-5-7-19(18)26-3/h4-12H,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1058 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -6.32593	SlogP: 4.91304	Reactive groups: 0

Topological Properties
Globularity: 0.0353149	Sterimol/B1: 2.45705	Sterimol/B2: 2.60327	Sterimol/B3: 5.78782
Sterimol/B4: 6.84147	Sterimol/L: 20.9771

Surface and Volume Properties
Accessible surface: 692.162	Positive charged surface: 432.002	Negative charged surface: 260.16	Volume: 365
Hydrophobic surface: 589.817	Hydrophilic surface: 102.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.