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ASINEX-ZINC04909761

 MMsINC code: MMs00403193
Type: Neutral
Formula: C13H20N4O3S
SMILES:   s1ccnc1NC(=O)CN1CCC(NC(=O)COC)CC1
InChI:   InChI=1/C13H20N4O3S/c1-20-9-12(19)15-10-2-5-17(6-3-10)8-11(18)16-13-14-4-7-21-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,15,19)(H,14,16,18)

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Potential Energy
Epot(MMFF94)=64.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.394 g/mol  logS: -1.82382  SlogP: 0.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289197  Sterimol/B1: 2.95666  Sterimol/B2: 3.35624  Sterimol/B3: 3.5368
  Sterimol/B4: 6.31216  Sterimol/L: 19.4715 
 
 Surface and Volume Properties
  Accessible surface: 568.906  Positive charged surface: 435.678  Negative charged surface: 133.229  Volume: 284.875
  Hydrophobic surface: 444.179  Hydrophilic surface: 124.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00403194
ASINEX-ZINC04909761