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COMGENEX-ZINC04374393

 MMsINC code: MMs01133594
Type: Neutral
Formula: C10H17N3OS
SMILES:   s1c(cnc1NC(=O)CNCCCC)C
InChI:   InChI=1/C10H17N3OS/c1-3-4-5-11-7-9(14)13-10-12-6-8(2)15-10/h6,11H,3-5,7H2,1-2H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=30.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.332 g/mol  logS: -2.18287  SlogP: 1.77972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147251  Sterimol/B1: 2.42852  Sterimol/B2: 2.48357  Sterimol/B3: 2.78671
  Sterimol/B4: 4.44602  Sterimol/L: 17.924 
 
 Surface and Volume Properties
  Accessible surface: 490.289  Positive charged surface: 349.872  Negative charged surface: 140.417  Volume: 226.375
  Hydrophobic surface: 379.524  Hydrophilic surface: 110.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01133595
COMGENEX-ZINC04374393