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IFLAB-ZINC04314693

 MMsINC code: MMs02038965
Type: Neutral
Formula: C11H12N4O2S2
SMILES:   s1cc(nc1NC(=O)CSC1=NC(=O)NC(=C1)C)C
InChI:   InChI=1/C11H12N4O2S2/c1-6-3-9(15-10(17)12-6)18-5-8(16)14-11-13-7(2)4-19-11/h3-4H,5H2,1-2H3,(H,12,15,17)(H,13,14,16)

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Potential Energy
Epot(MMFF94)=22.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.375 g/mol  logS: -3.80179  SlogP: 2.14872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00631944  Sterimol/B1: 2.37469  Sterimol/B2: 2.51187  Sterimol/B3: 3.08226
  Sterimol/B4: 5.60948  Sterimol/L: 18.1711 
 
 Surface and Volume Properties
  Accessible surface: 527.959  Positive charged surface: 289.606  Negative charged surface: 238.353  Volume: 252.25
  Hydrophobic surface: 322.802  Hydrophilic surface: 205.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.