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ANALYTICONDISCOVERY-ZINC04277998

 MMsINC code: MMs00035510
Type: Neutral
Formula: C10H13N3O2S
SMILES:   s1cccc1C(=O)N1CC(NCC1)C(=O)N
InChI:   InChI=1/C10H13N3O2S/c11-9(14)7-6-13(4-3-12-7)10(15)8-2-1-5-16-8/h1-2,5,7,12H,3-4,6H2,(H2,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.299 g/mol  logS: -1.42603  SlogP: -0.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060828  Sterimol/B1: 2.93317  Sterimol/B2: 3.27169  Sterimol/B3: 3.51763
  Sterimol/B4: 5.11178  Sterimol/L: 13.4872 
 
 Surface and Volume Properties
  Accessible surface: 428.628  Positive charged surface: 259.384  Negative charged surface: 169.245  Volume: 211
  Hydrophobic surface: 270.497  Hydrophilic surface: 158.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.