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IFLAB-ZINC04078127

 MMsINC code: MMs02013571
Type: Neutral
Formula: C11H11N5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)NC(=O)C1CC1
InChI:   InChI=1/C11H11N5O2S3/c17-7(13-9-12-3-4-19-9)5-20-11-16-15-10(21-11)14-8(18)6-1-2-6/h3-4,6H,1-2,5H2,(H,12,13,17)(H,14,15,18)

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Potential Energy
Epot(MMFF94)=48.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.44 g/mol  logS: -4.92498  SlogP: 2.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930025  Sterimol/B1: 2.57983  Sterimol/B2: 3.13536  Sterimol/B3: 4.12663
  Sterimol/B4: 4.57553  Sterimol/L: 20.4871 
 
 Surface and Volume Properties
  Accessible surface: 573.09  Positive charged surface: 297.637  Negative charged surface: 275.453  Volume: 278.25
  Hydrophobic surface: 331.042  Hydrophilic surface: 242.048
 
 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: no related molecules available.