MMsINC Database Search


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MMsINC code: MMs01015602

Type: Neutral
Formula: C₂₃H₂₂N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC)c1nc2c(n1Cc1ccccc1)cncc2

InChI:

InChI=1/C23H22N4OS/c1-2-25-22(28)19-10-8-18(9-11-19)16-29-23-26-20-12-13-24-14-21(20)27(23)15-17-6-4-3-5-7-17/h3-14H,2,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.035 kcal/mol

Physical Properties
Molecular Weight: 402.522 g/mol	logS: -6.07273	SlogP: 5.0544	Reactive groups: 0

Topological Properties
Globularity: 0.0464013	Sterimol/B1: 2.54672	Sterimol/B2: 4.73581	Sterimol/B3: 5.24433
Sterimol/B4: 6.76793	Sterimol/L: 19.5347

Surface and Volume Properties
Accessible surface: 706.668	Positive charged surface: 450.201	Negative charged surface: 256.467	Volume: 392.875
Hydrophobic surface: 570.836	Hydrophilic surface: 135.832

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.