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ENAMINE-ZINC05677694

 MMsINC code: MMs01632064
Type: Neutral
Formula: C9H13N3O2S3
SMILES:   s1ccnc1NC(=S)NC1(CCS(=O)(=O)C1)C
InChI:   InChI=1/C9H13N3O2S3/c1-9(2-5-17(13,14)6-9)12-7(15)11-8-10-3-4-16-8/h3-4H,2,5-6H2,1H3,(H2,10,11,12,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=140.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.42 g/mol  logS: -2.90519  SlogP: 1.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123971  Sterimol/B1: 2.37593  Sterimol/B2: 2.73777  Sterimol/B3: 4.78477
  Sterimol/B4: 5.71558  Sterimol/L: 14.6261 
 
 Surface and Volume Properties
  Accessible surface: 445.747  Positive charged surface: 248.015  Negative charged surface: 197.732  Volume: 233.375
  Hydrophobic surface: 264.079  Hydrophilic surface: 181.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.