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PUBCHEM-ZINC06382814

 MMsINC code: MMs03698141
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)c1[nH]cnc1)CO
InChI:   InChI=1/C10H13N5O3S/c16-4-7(9(18)15-10-12-1-2-19-10)14-8(17)6-3-11-5-13-6/h3,5,7,16H,1-2,4H2,(H,11,13)(H,14,17)(H,12,15,18)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=30.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -1.93694  SlogP: -1.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555076  Sterimol/B1: 2.27701  Sterimol/B2: 4.13804  Sterimol/B3: 4.59581
  Sterimol/B4: 4.72651  Sterimol/L: 15.4229 
 
 Surface and Volume Properties
  Accessible surface: 500.921  Positive charged surface: 366.001  Negative charged surface: 134.921  Volume: 239.75
  Hydrophobic surface: 266.318  Hydrophilic surface: 234.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.