MMsINC Database Search


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MMsINC code: MMs00250607

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S₂

SMILES:

s1c2nc(nc(SCC(=O)Nc3cc(ccc3OC)C)c2c(C)c1C)CCC

InChI:

InChI=1/C21H25N3O2S2/c1-6-7-17-23-20(19-13(3)14(4)28-21(19)24-17)27-11-18(25)22-15-10-12(2)8-9-16(15)26-5/h8-10H,6-7,11H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.686 kcal/mol

Physical Properties
Molecular Weight: 415.582 g/mol	logS: -7.5892	SlogP: 5.30843	Reactive groups: 0

Topological Properties
Globularity: 0.0303051	Sterimol/B1: 2.06217	Sterimol/B2: 3.2713	Sterimol/B3: 3.47417
Sterimol/B4: 11.7321	Sterimol/L: 17.5238

Surface and Volume Properties
Accessible surface: 721.409	Positive charged surface: 472.107	Negative charged surface: 244.265	Volume: 390.75
Hydrophobic surface: 601.985	Hydrophilic surface: 119.424

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.