MMsINC Database Search


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MMsINC code: MMs01320905

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)NCCCN1CCCC1=O)C)-c1ccccc1

InChI:

InChI=1/C20H22N4O2S/c1-14-16-13-17(19(26)21-10-6-12-23-11-5-9-18(23)25)27-20(16)24(22-14)15-7-3-2-4-8-15/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4611 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -4.91704	SlogP: 3.13772	Reactive groups: 0

Topological Properties
Globularity: 0.0268884	Sterimol/B1: 2.20342	Sterimol/B2: 3.17201	Sterimol/B3: 4.23717
Sterimol/B4: 10.1532	Sterimol/L: 18.5262

Surface and Volume Properties
Accessible surface: 675.552	Positive charged surface: 407.208	Negative charged surface: 262.667	Volume: 363.125
Hydrophobic surface: 579.152	Hydrophilic surface: 96.4

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.