MMsINC Database Search


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MMsINC code: MMs02142393

Type: Neutral
Formula: C₁₃H₁₇N₅O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1ncn(c1)C

InChI:

InChI=1/C13H17N5O2S/c1-16-10-13(15-11-16)21(19,20)18-8-6-17(7-9-18)12-4-2-3-5-14-12/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.884 kcal/mol

Physical Properties
Molecular Weight: 307.378 g/mol	logS: -1.03164	SlogP: 0.6852	Reactive groups: 0

Topological Properties
Globularity: 0.052573	Sterimol/B1: 3.13239	Sterimol/B2: 3.57767	Sterimol/B3: 4.28806
Sterimol/B4: 4.43273	Sterimol/L: 17.6331

Surface and Volume Properties
Accessible surface: 531.318	Positive charged surface: 396.581	Negative charged surface: 134.737	Volume: 274.75
Hydrophobic surface: 428.892	Hydrophilic surface: 102.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.