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CHEMDIV-ZINC06791116

 MMsINC code: MMs01023792
Type: Neutral
Formula: C16H23N5O2S
SMILES:   s1c(nnc1NC(=O)NCCCOCC)N(Cc1ccccc1)C
InChI:   InChI=1/C16H23N5O2S/c1-3-23-11-7-10-17-14(22)18-15-19-20-16(24-15)21(2)12-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H2,17,18,19,22)

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Potential Energy
Epot(MMFF94)=22.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.459 g/mol  logS: -4.33507  SlogP: 2.989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203331  Sterimol/B1: 2.56493  Sterimol/B2: 4.03704  Sterimol/B3: 4.84896
  Sterimol/B4: 5.31904  Sterimol/L: 22.1891 
 
 Surface and Volume Properties
  Accessible surface: 659.713  Positive charged surface: 464.031  Negative charged surface: 195.682  Volume: 336.125
  Hydrophobic surface: 508.524  Hydrophilic surface: 151.189
 
 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.