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MMsINC code: MMs02406358

Type: Neutral
Formula: C₁₂H₁₃N₅O₄S

SMILES:

S(CC#N)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C12H13N5O4S/c13-1-2-22-11-7-10(14-4-15-11)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2/t6-,8+,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2036 kcal/mol

Physical Properties
Molecular Weight: 323.333 g/mol	logS: -2.64057	SlogP: -0.851016	Reactive groups: 0

Topological Properties
Globularity: 0.0503759	Sterimol/B1: 2.19913	Sterimol/B2: 2.64682	Sterimol/B3: 4.56964
Sterimol/B4: 5.65908	Sterimol/L: 17.3736

Surface and Volume Properties
Accessible surface: 534.956	Positive charged surface: 371.869	Negative charged surface: 163.087	Volume: 269.375
Hydrophobic surface: 193.112	Hydrophilic surface: 341.844

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02406359
NCID-ZINC04792005