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NCID-ZINC01646410

 MMsINC code: MMs02287063
Type: Neutral
Formula: C8H13N5O2S
SMILES:   S=C(NC=1C(=O)NC(=O)NC=1N)NC(C)C
InChI:   InChI=1/C8H13N5O2S/c1-3(2)10-8(16)11-4-5(9)12-7(15)13-6(4)14/h3H,1-2H3,(H2,10,11,16)(H4,9,12,13,14,15)

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Potential Energy
Epot(MMFF94)=26.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.291 g/mol  logS: -2.40957  SlogP: -1.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800885  Sterimol/B1: 2.3015  Sterimol/B2: 3.49406  Sterimol/B3: 4.40804
  Sterimol/B4: 4.81788  Sterimol/L: 13.715 
 
 Surface and Volume Properties
  Accessible surface: 433.738  Positive charged surface: 277.851  Negative charged surface: 155.887  Volume: 206.875
  Hydrophobic surface: 112.528  Hydrophilic surface: 321.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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.