MMsINC Database Search


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MMsINC code: MMs01047774

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(CCCC)c1nc(nc2Oc3c(Cc12)c(cnc3C)CO)-c1ccccc1

InChI:

InChI=1/C22H23N3O2S/c1-3-4-10-28-22-18-11-17-16(13-26)12-23-14(2)19(17)27-21(18)24-20(25-22)15-8-6-5-7-9-15/h5-9,12,26H,3-4,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9778 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -6.83967	SlogP: 5.19439	Reactive groups: 0

Topological Properties
Globularity: 0.0174772	Sterimol/B1: 2.35366	Sterimol/B2: 2.44646	Sterimol/B3: 3.08606
Sterimol/B4: 11.8826	Sterimol/L: 16.3579

Surface and Volume Properties
Accessible surface: 683.919	Positive charged surface: 459.988	Negative charged surface: 218.117	Volume: 377.5
Hydrophobic surface: 528.765	Hydrophilic surface: 155.154

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.