MMsINC Database Search


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MMsINC code: MMs01045768

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

s1c2N=C3N(CCCCC3)C(=O)c2c(C)c1C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H21N3O3S/c1-12-17-20(23-16-9-4-3-5-10-24(16)21(17)27)28-18(12)19(26)22-15-8-6-7-14(11-15)13(2)25/h6-8,11H,3-5,9-10H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2575 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -5.28219	SlogP: 4.57122	Reactive groups: 0

Topological Properties
Globularity: 0.0301322	Sterimol/B1: 2.27317	Sterimol/B2: 2.57094	Sterimol/B3: 4.60547
Sterimol/B4: 6.51284	Sterimol/L: 19.2591

Surface and Volume Properties
Accessible surface: 629.71	Positive charged surface: 371.429	Negative charged surface: 258.281	Volume: 360.875
Hydrophobic surface: 516.611	Hydrophilic surface: 113.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.