MMsINC Database Search


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MMsINC code: MMs01353743

Type: Neutral
Formula: C₁₄H₁₅N₅O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCC=C)cc1

InChI:

InChI=1/C14H15N5O2S2/c1-2-8-17-14(22)18-11-4-6-12(7-5-11)23(20,21)19-13-15-9-3-10-16-13/h2-7,9-10H,1,8H2,(H,15,16,19)(H2,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5445 kcal/mol

Physical Properties
Molecular Weight: 349.439 g/mol	logS: -4.3075	SlogP: 1.7498	Reactive groups: 0

Topological Properties
Globularity: 0.0402781	Sterimol/B1: 2.44336	Sterimol/B2: 4.22566	Sterimol/B3: 4.61606
Sterimol/B4: 5.94075	Sterimol/L: 18.345

Surface and Volume Properties
Accessible surface: 575.548	Positive charged surface: 337.879	Negative charged surface: 237.67	Volume: 302.625
Hydrophobic surface: 313.005	Hydrophilic surface: 262.543

Pharmacophoric Properties
Hydrogen bond donors: 3	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.