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ENAMINE-ZINC04932781

 MMsINC code: MMs01566309
Type: Neutral
Formula: C11H15N3OS3
SMILES:   s1ccnc1NC(=O)CSC(=S)N1CCCCC1
InChI:   InChI=1/C11H15N3OS3/c15-9(13-10-12-4-7-17-10)8-18-11(16)14-5-2-1-3-6-14/h4,7H,1-3,5-6,8H2,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=49.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.459 g/mol  logS: -4.39881  SlogP: 2.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233733  Sterimol/B1: 2.81777  Sterimol/B2: 3.09487  Sterimol/B3: 3.13602
  Sterimol/B4: 6.20834  Sterimol/L: 17.2287 
 
 Surface and Volume Properties
  Accessible surface: 519.42  Positive charged surface: 319.678  Negative charged surface: 199.742  Volume: 263.5
  Hydrophobic surface: 370.716  Hydrophilic surface: 148.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.