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MMsINC code: MMs01360770

Type: Neutral
Formula: C₁₄H₁₇N₅O₃S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCOC)cc1

InChI:

InChI=1/C14H17N5O3S2/c1-22-10-9-17-14(23)18-11-3-5-12(6-4-11)24(20,21)19-13-15-7-2-8-16-13/h2-8H,9-10H2,1H3,(H,15,16,19)(H2,17,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3164 kcal/mol

Physical Properties
Molecular Weight: 367.454 g/mol	logS: -3.95391	SlogP: 1.2102	Reactive groups: 0

Topological Properties
Globularity: 0.0383378	Sterimol/B1: 2.40566	Sterimol/B2: 3.53527	Sterimol/B3: 4.33395
Sterimol/B4: 6.88953	Sterimol/L: 18.5704

Surface and Volume Properties
Accessible surface: 605.765	Positive charged surface: 411.621	Negative charged surface: 194.144	Volume: 312.375
Hydrophobic surface: 397.743	Hydrophilic surface: 208.022

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.