MMsINC Database Search


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MMsINC code: MMs03369914

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S₂

SMILES:

s1c(C)c(nc1NC(=O)c1ccc(nc1)C(=O)Nc1sc(C)c(n1)C)C

InChI:

InChI=1/C17H17N5O2S2/c1-8-10(3)25-16(19-8)21-14(23)12-5-6-13(18-7-12)15(24)22-17-20-9(2)11(4)26-17/h5-7H,1-4H3,(H,19,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9334 kcal/mol

Physical Properties
Molecular Weight: 387.488 g/mol	logS: -4.41594	SlogP: 3.73288	Reactive groups: 0

Topological Properties
Globularity: 0.00383796	Sterimol/B1: 2.51241	Sterimol/B2: 2.51478	Sterimol/B3: 3.34542
Sterimol/B4: 5.64289	Sterimol/L: 21.6699

Surface and Volume Properties
Accessible surface: 657.076	Positive charged surface: 383.388	Negative charged surface: 273.688	Volume: 346
Hydrophobic surface: 508.603	Hydrophilic surface: 148.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.