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MMsINC code: MMs02943089

Type: Neutral
Formula: C₁₄H₁₅N₅O₄S

SMILES:

S(O)(=O)(=O)c1nc2c(ncnc2N)n1CCOc1ccc(cc1)C

InChI:

InChI=1/C14H15N5O4S/c1-9-2-4-10(5-3-9)23-7-6-19-13-11(12(15)16-8-17-13)18-14(19)24(20,21)22/h2-5,8H,6-7H2,1H3,(H2,15,16,17)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1167 kcal/mol

Physical Properties
Molecular Weight: 349.371 g/mol	logS: -4.36854	SlogP: 0.74332	Reactive groups: 0

Topological Properties
Globularity: 0.0972006	Sterimol/B1: 2.53643	Sterimol/B2: 4.73667	Sterimol/B3: 5.24019
Sterimol/B4: 6.47395	Sterimol/L: 16.5634

Surface and Volume Properties
Accessible surface: 575.809	Positive charged surface: 354.727	Negative charged surface: 221.081	Volume: 292.375
Hydrophobic surface: 307.304	Hydrophilic surface: 268.505

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02943090
PUBCHEM-ZINC02859094