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IFLAB-ZINC04275818

 MMsINC code: MMs02034481
Type: Neutral
Formula: C12H13N3O4S
SMILES:   s1ccc(C(=O)NC)c1NC(=O)CN1C(=O)CCC1=O
InChI:   InChI=1/C12H13N3O4S/c1-13-11(19)7-4-5-20-12(7)14-8(16)6-15-9(17)2-3-10(15)18/h4-5H,2-3,6H2,1H3,(H,13,19)(H,14,16)

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Potential Energy
Epot(MMFF94)=19.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.319 g/mol  logS: -2.06468  SlogP: 0.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043377  Sterimol/B1: 2.0542  Sterimol/B2: 3.99494  Sterimol/B3: 3.99929
  Sterimol/B4: 7.40282  Sterimol/L: 15.5537 
 
 Surface and Volume Properties
  Accessible surface: 509.799  Positive charged surface: 307.33  Negative charged surface: 202.47  Volume: 251.125
  Hydrophobic surface: 349.038  Hydrophilic surface: 160.761
 
 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.