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COMGENEX-ZINC06727604

 MMsINC code: MMs01195749
Type: Neutral
Formula: C14H21N3OS2
SMILES:   S1C(C)C(=O)N(CCN2CCNCC2)C1c1sccc1
InChI:   InChI=1/C14H21N3OS2/c1-11-13(18)17(9-8-16-6-4-15-5-7-16)14(20-11)12-3-2-10-19-12/h2-3,10-11,14-15H,4-9H2,1H3/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.474 g/mol  logS: -2.39402  SlogP: 1.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151608  Sterimol/B1: 2.3569  Sterimol/B2: 3.21902  Sterimol/B3: 4.2625
  Sterimol/B4: 9.54684  Sterimol/L: 13.2206 
 
 Surface and Volume Properties
  Accessible surface: 539.051  Positive charged surface: 356.201  Negative charged surface: 182.849  Volume: 293.75
  Hydrophobic surface: 423.283  Hydrophilic surface: 115.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01195750
COMGENEX-ZINC06727604