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COMGENEX-ZINC06777180

 MMsINC code: MMs01209501
Type: Neutral
Formula: C21H31FN4O2S
SMILES:   S1C(CC)C(=O)N(CCN2CCN(CC2)C(=O)NC(C)C)C1c1ccc(F)cc1
InChI:   InChI=1/C21H31FN4O2S/c1-4-18-19(27)26(20(29-18)16-5-7-17(22)8-6-16)14-11-24-9-12-25(13-10-24)21(28)23-15(2)3/h5-8,15,18,20H,4,9-14H2,1-3H3,(H,23,28)/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -3.87938  SlogP: 3.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472257  Sterimol/B1: 3.62986  Sterimol/B2: 3.78678  Sterimol/B3: 4.12065
  Sterimol/B4: 7.80452  Sterimol/L: 20.13 
 
 Surface and Volume Properties
  Accessible surface: 711.699  Positive charged surface: 485.038  Negative charged surface: 226.661  Volume: 407.125
  Hydrophobic surface: 556.5  Hydrophilic surface: 155.199
 
 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


MMs01209502
COMGENEX-ZINC06777180