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PUBCHEM-ZINC06694587

 MMsINC code: MMs03842690
Type: Neutral
Formula: C14H13N5O3S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1cc2[nH]cnc2cc1)CO
InChI:   InChI=1/C14H13N5O3S/c20-6-11(13(22)19-14-15-3-4-23-14)18-12(21)8-1-2-9-10(5-8)17-7-16-9/h1-5,7,11,20H,6H2,(H,16,17)(H,18,21)(H,15,19,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.356 g/mol  logS: -3.21597  SlogP: 0.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405427  Sterimol/B1: 3.38583  Sterimol/B2: 3.5144  Sterimol/B3: 3.55678
  Sterimol/B4: 5.37056  Sterimol/L: 18.8029 
 
 Surface and Volume Properties
  Accessible surface: 552.402  Positive charged surface: 346.41  Negative charged surface: 205.992  Volume: 283.875
  Hydrophobic surface: 355.037  Hydrophilic surface: 197.365
 
 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.