MMsINC Database Search


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MMsINC code: MMs01132508

Type: Neutral
Formula: C₂₄H₂₈N₄OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1nnc(n1-c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C24H28N4OS/c1-18-8-10-21(11-9-18)28-22(16-20-6-4-3-5-7-20)25-26-24(28)30-17-23(29)27-14-12-19(2)13-15-27/h3-11,19H,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0105 kcal/mol

Physical Properties
Molecular Weight: 420.581 g/mol	logS: -6.76901	SlogP: 4.51709	Reactive groups: 0

Topological Properties
Globularity: 0.0700839	Sterimol/B1: 2.39954	Sterimol/B2: 3.23075	Sterimol/B3: 4.86608
Sterimol/B4: 11.3989	Sterimol/L: 17.7959

Surface and Volume Properties
Accessible surface: 728.327	Positive charged surface: 472.245	Negative charged surface: 256.082	Volume: 419.625
Hydrophobic surface: 612.147	Hydrophilic surface: 116.18

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.