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PUBCHEM-ZINC06293294

 MMsINC code: MMs03660816
Type: Neutral
Formula: C16H22N4O4S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCN1C(=O)C=CC1=O
InChI:   InChI=1/C16H22N4O4S/c21-12(17-7-8-20-13(22)5-6-14(20)23)4-2-1-3-11-15-10(9-25-11)18-16(24)19-15/h5-6,10-11,15H,1-4,7-9H2,(H,17,21)(H2,18,19,24)/t10-,11-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=22.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.442 g/mol  logS: -2.66224  SlogP: -0.2466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244769  Sterimol/B1: 2.35631  Sterimol/B2: 3.03113  Sterimol/B3: 3.59785
  Sterimol/B4: 6.27992  Sterimol/L: 20.9393 
 
 Surface and Volume Properties
  Accessible surface: 634.929  Positive charged surface: 414.93  Negative charged surface: 219.999  Volume: 331.75
  Hydrophobic surface: 353.326  Hydrophilic surface: 281.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.