MMsINC Database Search


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MMsINC code: MMs01188734

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

s1cccc1C(=O)N(Cc1nccn1Cc1cc(OC)ccc1)CC(C)C

InChI:

InChI=1/C21H25N3O2S/c1-16(2)13-24(21(25)19-8-5-11-27-19)15-20-22-9-10-23(20)14-17-6-4-7-18(12-17)26-3/h4-12,16H,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.808 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -3.87867	SlogP: 4.8327	Reactive groups: 0

Topological Properties
Globularity: 0.20196	Sterimol/B1: 3.64149	Sterimol/B2: 4.19553	Sterimol/B3: 6.59811
Sterimol/B4: 7.06585	Sterimol/L: 15.8699

Surface and Volume Properties
Accessible surface: 636.944	Positive charged surface: 423.68	Negative charged surface: 213.264	Volume: 373.125
Hydrophobic surface: 535.362	Hydrophilic surface: 101.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.