MMsINC Database Search


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MMsINC code: MMs01351529

Type: Neutral
Formula: C₁₈H₁₇N₅O₃S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H17N5O3S2/c1-26-15-7-3-13(4-8-15)21-18(27)22-14-5-9-16(10-6-14)28(24,25)23-17-19-11-2-12-20-17/h2-12H,1H3,(H,19,20,23)(H2,21,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9696 kcal/mol

Physical Properties
Molecular Weight: 415.498 g/mol	logS: -5.68551	SlogP: 3.0949	Reactive groups: 0

Topological Properties
Globularity: 0.0353529	Sterimol/B1: 2.64303	Sterimol/B2: 4.07651	Sterimol/B3: 4.73878
Sterimol/B4: 5.08309	Sterimol/L: 21.1384

Surface and Volume Properties
Accessible surface: 642.029	Positive charged surface: 400.541	Negative charged surface: 241.488	Volume: 353.625
Hydrophobic surface: 436.816	Hydrophilic surface: 205.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.