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PUBCHEM-ZINC00211978

 MMsINC code: MMs02640062
Type: Neutral
Formula: C13H20N4OS2
SMILES:   s1ccnc1NC(=O)CCN1C(CC(NC1=S)(C)C)C
InChI:   InChI=1/C13H20N4OS2/c1-9-8-13(2,3)16-12(19)17(9)6-4-10(18)15-11-14-5-7-20-11/h5,7,9H,4,6,8H2,1-3H3,(H,16,19)(H,14,15,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.462 g/mol  logS: -3.63388  SlogP: 2.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670663  Sterimol/B1: 2.10835  Sterimol/B2: 3.17394  Sterimol/B3: 4.98852
  Sterimol/B4: 6.55649  Sterimol/L: 16.9202 
 
 Surface and Volume Properties
  Accessible surface: 541.513  Positive charged surface: 331.395  Negative charged surface: 210.118  Volume: 290.375
  Hydrophobic surface: 335.173  Hydrophilic surface: 206.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.