MMsINC Database Search


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MMsINC code: MMs00832097

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S(CC=1NC(=O)c2c(N=1)cccc2)C=1NC(=O)C(CC=C)=C(N=1)C

InChI:

InChI=1/C17H16N4O2S/c1-3-6-11-10(2)18-17(21-15(11)22)24-9-14-19-13-8-5-4-7-12(13)16(23)20-14/h3-5,7-8H,1,6,9H2,2H3,(H,18,21,22)(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0691 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -5.63615	SlogP: 2.5291	Reactive groups: 0

Topological Properties
Globularity: 0.0180436	Sterimol/B1: 2.4995	Sterimol/B2: 2.54098	Sterimol/B3: 3.85273
Sterimol/B4: 6.45275	Sterimol/L: 18.9894

Surface and Volume Properties
Accessible surface: 581.734	Positive charged surface: 346.441	Negative charged surface: 235.293	Volume: 310.5
Hydrophobic surface: 351.598	Hydrophilic surface: 230.136

Pharmacophoric Properties
Hydrogen bond donors: 2	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.