MMsINC Database Search


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MMsINC code: MMs00334195

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1c2nc(nc(Nc3cc4OCOc4cc3)c2cc1CC)C

InChI:

InChI=1/C16H15N3O2S/c1-3-11-7-12-15(17-9(2)18-16(12)22-11)19-10-4-5-13-14(6-10)21-8-20-13/h4-7H,3,8H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7452 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.9468	SlogP: 4.03439	Reactive groups: 0

Topological Properties
Globularity: 0.0391337	Sterimol/B1: 2.45221	Sterimol/B2: 3.50867	Sterimol/B3: 3.69382
Sterimol/B4: 7.24628	Sterimol/L: 16.6353

Surface and Volume Properties
Accessible surface: 546.154	Positive charged surface: 348.568	Negative charged surface: 192.184	Volume: 284.375
Hydrophobic surface: 415.425	Hydrophilic surface: 130.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.