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NCID-ZINC04705732

MMsINC code: MMs02394382

Type: Ionized
Formula: C₁₄H₂₀N₅O₄S-

SMILES:

S(CCCC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N

InChI:

InChI=1/C14H20N5O4S/c1-2-3-4-24-12-8-11(17-14(15)18-12)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,15,17,18)/q-1/t7-,9+,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1527 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.411 g/mol	logS: -3.70154	SlogP: 0.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0346387	Sterimol/B1: 3.11841	Sterimol/B2: 3.64717	Sterimol/B3: 3.77471
Sterimol/B4: 6.35589	Sterimol/L: 18.9609

Surface and Volume Properties
Accessible surface: 603.174	Positive charged surface: 425.267	Negative charged surface: 177.906	Volume: 311.375
Hydrophobic surface: 310.609	Hydrophilic surface: 292.565

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	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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Parent related molecule:

MMs02394381
NCID-ZINC04705732