MMsINC Database Search


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MMsINC code: MMs01626907

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)NN=C1CCN(CC1)C(=O)C)C)-c1ccccc1

InChI:

InChI=1/C20H21N5O2S/c1-13-17-12-18(28-20(17)25(23-13)16-6-4-3-5-7-16)19(27)22-21-15-8-10-24(11-9-15)14(2)26/h3-7,12H,8-11H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.635 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -4.94082	SlogP: 3.12352	Reactive groups: 0

Topological Properties
Globularity: 0.0241268	Sterimol/B1: 2.1806	Sterimol/B2: 2.80892	Sterimol/B3: 3.27156
Sterimol/B4: 10.1458	Sterimol/L: 17.848

Surface and Volume Properties
Accessible surface: 673.741	Positive charged surface: 379.873	Negative charged surface: 288.068	Volume: 365.625
Hydrophobic surface: 558.276	Hydrophilic surface: 115.465

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.