MMsINC Database Search


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MMsINC code: MMs01015380

Type: Neutral
Formula: C₂₃H₂₈N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1CC(=O)N(C)C1CCCCC1)cncc2

InChI:

InChI=1/C23H28N4OS/c1-17-8-10-18(11-9-17)16-29-23-25-20-12-13-24-14-21(20)27(23)15-22(28)26(2)19-6-4-3-5-7-19/h8-14,19H,3-7,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8019 kcal/mol

Physical Properties
Molecular Weight: 408.57 g/mol	logS: -5.84313	SlogP: 5.35592	Reactive groups: 0

Topological Properties
Globularity: 0.0814789	Sterimol/B1: 2.58602	Sterimol/B2: 3.65925	Sterimol/B3: 4.1281
Sterimol/B4: 12.0704	Sterimol/L: 17.9358

Surface and Volume Properties
Accessible surface: 720.112	Positive charged surface: 506.976	Negative charged surface: 213.135	Volume: 407.75
Hydrophobic surface: 637.546	Hydrophilic surface: 82.566

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.