MMsINC Database Search


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MMsINC code: MMs00730966

Type: Neutral
Formula: C₂₀H₁₉N₅OS

SMILES:

S(Cc1onc(n1)-c1ccc(cc1)C)c1nnc(n1-c1cc(ccc1)C)C

InChI:

InChI=1/C20H19N5OS/c1-13-7-9-16(10-8-13)19-21-18(26-24-19)12-27-20-23-22-15(3)25(20)17-6-4-5-14(2)11-17/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.75 kcal/mol

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -7.83127	SlogP: 4.80126	Reactive groups: 0

Topological Properties
Globularity: 0.0547559	Sterimol/B1: 3.10295	Sterimol/B2: 4.6048	Sterimol/B3: 4.78577
Sterimol/B4: 6.17628	Sterimol/L: 18.8282

Surface and Volume Properties
Accessible surface: 679.18	Positive charged surface: 368.553	Negative charged surface: 310.627	Volume: 356.625
Hydrophobic surface: 552.126	Hydrophilic surface: 127.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.