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PUBCHEM-ZINC02781493

 MMsINC code: MMs02924427
Type: Neutral
Formula: C16H19N5O2S
SMILES:   s1c2N=C(N(NC(=O)c3nn(cc3)CC)C(=O)c2cc1CCC)C
InChI:   InChI=1/C16H19N5O2S/c1-4-6-11-9-12-15(24-11)17-10(3)21(16(12)23)19-14(22)13-7-8-20(5-2)18-13/h7-9H,4-6H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=62.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.427 g/mol  logS: -3.95078  SlogP: 3.03407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542242  Sterimol/B1: 2.32335  Sterimol/B2: 4.12164  Sterimol/B3: 4.15748
  Sterimol/B4: 7.17162  Sterimol/L: 18.9265 
 
 Surface and Volume Properties
  Accessible surface: 622.742  Positive charged surface: 375.912  Negative charged surface: 246.831  Volume: 321.125
  Hydrophobic surface: 448.534  Hydrophilic surface: 174.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.