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MMsINC code: MMs02942339

Type: Neutral
Formula: C₁₄H₁₉N₅O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)NC(C)c2cn(nc2C)C)cc1

InChI:

InChI=1/C14H19N5O2S2/c1-9(13-8-19(3)18-10(13)2)16-14(22)17-11-4-6-12(7-5-11)23(15,20)21/h4-9H,1-3H3,(H2,15,20,21)(H2,16,17,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4026 kcal/mol

Physical Properties
Molecular Weight: 353.471 g/mol	logS: -3.60999	SlogP: 1.87822	Reactive groups: 0

Topological Properties
Globularity: 0.0539343	Sterimol/B1: 1.969	Sterimol/B2: 2.50818	Sterimol/B3: 4.66154
Sterimol/B4: 7.08999	Sterimol/L: 18.2003

Surface and Volume Properties
Accessible surface: 597.131	Positive charged surface: 350.25	Negative charged surface: 246.88	Volume: 312.125
Hydrophobic surface: 339.488	Hydrophilic surface: 257.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02942340
PUBCHEM-ZINC02858052