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PUBCHEM-ZINC04772044

 MMsINC code: MMs03168651
Type: Ionized
Formula: C12H12N5O4S-
SMILES:   S=C1n2c(ncc2)-c2ncn(c2N1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H12N5O4S/c18-3-5-7(19)8(20)11(21-5)17-4-14-6-9-13-1-2-16(9)12(22)15-10(6)17/h1-2,4-5,7-8,11,18-19H,3H2,(H,15,22)/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: -2.62502  SlogP: -0.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032912  Sterimol/B1: 2.85889  Sterimol/B2: 3.25372  Sterimol/B3: 3.43105
  Sterimol/B4: 6.36443  Sterimol/L: 15.0704 
 
 Surface and Volume Properties
  Accessible surface: 493.009  Positive charged surface: 290.462  Negative charged surface: 202.547  Volume: 260.375
  Hydrophobic surface: 243.263  Hydrophilic surface: 249.746
 
 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:


MMs03168650
PUBCHEM-ZINC04772044