MMsINC Database Search


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MMsINC code: MMs01604990

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(CC(=O)N(CC(=O)Nc1ccccc1CC)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C23H26N4O2S/c1-4-17-10-8-9-13-19(17)25-21(28)15-26(2)22(29)16-30-23-24-14-20(27(23)3)18-11-6-5-7-12-18/h5-14H,4,15-16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.021 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -6.64013	SlogP: 4.19787	Reactive groups: 0

Topological Properties
Globularity: 0.0485982	Sterimol/B1: 2.51133	Sterimol/B2: 4.80239	Sterimol/B3: 5.16637
Sterimol/B4: 6.3909	Sterimol/L: 22.6483

Surface and Volume Properties
Accessible surface: 741.187	Positive charged surface: 486.58	Negative charged surface: 254.607	Volume: 412.75
Hydrophobic surface: 612.369	Hydrophilic surface: 128.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.