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PUBCHEM-ZINC03870827

MMsINC code: MMs03079946

Type: Neutral
Formula: C₁₁H₁₇N₅O₁₀P₂S

SMILES:

S(C)c1nc(N)c2ncn(c2n1)C1OC(COP(OP(O)(O)=O)(O)=O)C(O)C1O

InChI:

InChI=1/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-44.9836 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 473.296 g/mol	logS: -2.16098	SlogP: -3.069	Reactive groups: 0

Topological Properties
Globularity: 0.0612421	Sterimol/B1: 3.08132	Sterimol/B2: 4.67871	Sterimol/B3: 4.78263
Sterimol/B4: 6.34473	Sterimol/L: 19.8875

Surface and Volume Properties
Accessible surface: 682.337	Positive charged surface: 400.78	Negative charged surface: 281.557	Volume: 344.125
Hydrophobic surface: 190.124	Hydrophilic surface: 492.213

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 12	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03079947
PUBCHEM-ZINC03870827