MMsINC Database Search


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MMsINC code: MMs01755082

Type: Neutral
Formula: C₁₆H₁₇N₅S₂

SMILES:

s1ccc(C)c1\C=N/n1c(nnc1S)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H17N5S2/c1-11-8-9-23-14(11)10-17-21-15(18-19-16(21)22)12-4-6-13(7-5-12)20(2)3/h4-10H,1-3H3,(H,19,22)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.095 kcal/mol

Physical Properties
Molecular Weight: 343.479 g/mol	logS: -6.08446	SlogP: 3.55192	Reactive groups: 0

Topological Properties
Globularity: 0.117216	Sterimol/B1: 2.33771	Sterimol/B2: 3.51682	Sterimol/B3: 5.16769
Sterimol/B4: 8.38219	Sterimol/L: 14.2946

Surface and Volume Properties
Accessible surface: 557.79	Positive charged surface: 327.894	Negative charged surface: 229.897	Volume: 316.25
Hydrophobic surface: 434.533	Hydrophilic surface: 123.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.