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NCID-ZINC05734357

MMsINC code: MMs02492502

Type: Neutral
Formula: C₁₀H₁₃N₄O₇PS

SMILES:

S=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1OP(O)(O)=O

InChI:

InChI=1/C10H13N4O7PS/c15-1-4-6(16)7(21-22(17,18)19)10(20-4)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.275 g/mol	logS: -1.65559	SlogP: -2.2338	Reactive groups: 0

Topological Properties
Globularity: 0.107369	Sterimol/B1: 2.20861	Sterimol/B2: 4.66759	Sterimol/B3: 5.32177
Sterimol/B4: 6.2611	Sterimol/L: 13.955

Surface and Volume Properties
Accessible surface: 514.084	Positive charged surface: 286.678	Negative charged surface: 227.406	Volume: 272.875
Hydrophobic surface: 158.144	Hydrophilic surface: 355.94

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 10	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02492503
NCID-ZINC05734357