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NCID-ZINC04792167

 MMsINC code: MMs02406495
Type: Ionized
Formula: C15H19N4O4S-
SMILES:   S(C1CCCC1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C15H19N4O4S/c20-5-9-11(21)12(22)15(23-9)19-7-18-10-13(19)16-6-17-14(10)24-8-3-1-2-4-8/h6-9,11-12,15,20-21H,1-5H2/q-1/t9-,11+,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.407 g/mol  logS: -3.29064  SlogP: 1.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649455  Sterimol/B1: 2.1568  Sterimol/B2: 3.1616  Sterimol/B3: 5.52206
  Sterimol/B4: 5.74352  Sterimol/L: 16.998 
 
 Surface and Volume Properties
  Accessible surface: 568.88  Positive charged surface: 390.186  Negative charged surface: 178.693  Volume: 308.125
  Hydrophobic surface: 341.163  Hydrophilic surface: 227.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02406494
NCID-ZINC04792167