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NCID-ZINC01604660

 MMsINC code: MMs02257080
Type: Neutral
Formula: C9H11N3O4S
SMILES:   S=C1NC(=O)C(=CN1C(CC(=O)N)C(O)=O)C
InChI:   InChI=1/C9H11N3O4S/c1-4-3-12(9(17)11-7(4)14)5(8(15)16)2-6(10)13/h3,5H,2H2,1H3,(H2,10,13)(H,15,16)(H,11,14,17)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.27 g/mol  logS: -1.95223  SlogP: -1.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373936  Sterimol/B1: 2.29189  Sterimol/B2: 4.47325  Sterimol/B3: 5.17882
  Sterimol/B4: 7.09632  Sterimol/L: 10.1514 
 
 Surface and Volume Properties
  Accessible surface: 426.465  Positive charged surface: 238.405  Negative charged surface: 188.06  Volume: 210.875
  Hydrophobic surface: 120.459  Hydrophilic surface: 306.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02257081
NCID-ZINC01604660