MMsINC Database Search


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MMsINC code: MMs01498997

Type: Neutral
Formula: C₁₈H₁₅N₅OS

SMILES:

S(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)c1nnnn1C

InChI:

InChI=1/C18H15N5OS/c1-23-18(20-21-22-23)25-17(12-7-3-2-4-8-12)16(24)14-11-19-15-10-6-5-9-13(14)15/h2-11,17,19H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8761 kcal/mol

Physical Properties
Molecular Weight: 349.418 g/mol	logS: -5.00966	SlogP: 3.8624	Reactive groups: 0

Topological Properties
Globularity: 0.142262	Sterimol/B1: 2.36684	Sterimol/B2: 4.01131	Sterimol/B3: 4.55763
Sterimol/B4: 8.66041	Sterimol/L: 16.0985

Surface and Volume Properties
Accessible surface: 575.722	Positive charged surface: 303.259	Negative charged surface: 235.193	Volume: 321.375
Hydrophobic surface: 450.883	Hydrophilic surface: 124.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.