MMsINC Database Search


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MMsINC code: MMs01605130

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(CC(=O)N1CCN(CC1)C(=O)C)c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C23H26N4O2S/c1-18(28)25-13-15-26(16-14-25)22(29)17-30-23-24-20-9-5-6-10-21(20)27(23)12-11-19-7-3-2-4-8-19/h2-10H,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5333 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -5.44046	SlogP: 3.32817	Reactive groups: 0

Topological Properties
Globularity: 0.0163477	Sterimol/B1: 2.88815	Sterimol/B2: 3.33192	Sterimol/B3: 5.64132
Sterimol/B4: 8.66395	Sterimol/L: 20.7059

Surface and Volume Properties
Accessible surface: 720.882	Positive charged surface: 453.479	Negative charged surface: 267.404	Volume: 408.25
Hydrophobic surface: 606.145	Hydrophilic surface: 114.737

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.