MMsINC Database Search


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MMsINC code: MMs00341686

Type: Neutral
Formula: C₁₈H₁₇N₅OS₂

SMILES:

s1c2CCCCc2nc1NC(=O)CSc1ncc(nn1)-c1ccccc1

InChI:

InChI=1/C18H17N5OS2/c24-16(21-18-20-13-8-4-5-9-15(13)26-18)11-25-17-19-10-14(22-23-17)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5652 kcal/mol

Physical Properties
Molecular Weight: 383.5 g/mol	logS: -6.2224	SlogP: 3.60464	Reactive groups: 0

Topological Properties
Globularity: 0.00539742	Sterimol/B1: 2.92339	Sterimol/B2: 2.97767	Sterimol/B3: 3.425
Sterimol/B4: 5.2142	Sterimol/L: 22.4184

Surface and Volume Properties
Accessible surface: 647.058	Positive charged surface: 393.31	Negative charged surface: 248.212	Volume: 342.75
Hydrophobic surface: 481.303	Hydrophilic surface: 165.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.