MMsINC Database Search


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MMsINC code: MMs01026105

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

s1cccc1CCNC(=O)CCCN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C20H20N4O2S/c25-18(21-11-9-15-5-4-14-27-15)8-3-13-24-19-16(6-1-10-22-19)23-12-2-7-17(23)20(24)26/h1-2,4-7,10,12,14H,3,8-9,11,13H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2579 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -2.86281	SlogP: 3.03307	Reactive groups: 0

Topological Properties
Globularity: 0.0526831	Sterimol/B1: 2.53193	Sterimol/B2: 3.24813	Sterimol/B3: 4.51421
Sterimol/B4: 8.362	Sterimol/L: 19.7612

Surface and Volume Properties
Accessible surface: 664.766	Positive charged surface: 391.696	Negative charged surface: 273.07	Volume: 356
Hydrophobic surface: 546.176	Hydrophilic surface: 118.59

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.