PUBCHEM-ZINC05889945

MMsINC code: MMs03431200

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₃S
• SMILES: S(CC1NC(C(O)C1O)c1c2NC=NC(=O)c2[nH]c1)C
• InChI: InChI=1/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8+,10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=59.9471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.351 g/mol
• logS: -1.16001
• SlogP: -0.1981
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669486
• Sterimol/B1: 2.77645
• Sterimol/B2: 2.93773
• Sterimol/B3: 3.57245
• Sterimol/B4: 6.60064
• Sterimol/L: 15.1109

Surface and Volume Properties

• Accessible surface: 507.788
• Positive charged surface: 334.169
• Negative charged surface: 173.619
• Volume: 259
• Hydrophobic surface: 214.184
• Hydrophilic surface: 293.604

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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