MMsINC Database Search


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MMsINC code: MMs01468113

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(C(C(=O)c1ccc(OCC)cc1)C)c1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C22H23N3O2S/c1-4-15-25-21(18-9-7-6-8-10-18)23-24-22(25)28-16(3)20(26)17-11-13-19(14-12-17)27-5-2/h4,6-14,16H,1,5,15H2,2-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.874 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -7.48647	SlogP: 5.1597	Reactive groups: 0

Topological Properties
Globularity: 0.04892	Sterimol/B1: 3.01259	Sterimol/B2: 3.44503	Sterimol/B3: 5.79825
Sterimol/B4: 6.33272	Sterimol/L: 21.0267

Surface and Volume Properties
Accessible surface: 686.956	Positive charged surface: 388.601	Negative charged surface: 298.355	Volume: 385.5
Hydrophobic surface: 503.264	Hydrophilic surface: 183.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.