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COMGENEX-ZINC06777180

 MMsINC code: MMs01209502
Type: Ionized
Formula: C21H32FN4O2S+
SMILES:   S1C(CC)C(=O)N(CC[NH+]2CCN(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)/p+1/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -3.85499  SlogP: 1.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430492  Sterimol/B1: 2.56737  Sterimol/B2: 3.71643  Sterimol/B3: 4.0996
  Sterimol/B4: 8.90074  Sterimol/L: 20.2582 
 
 Surface and Volume Properties
  Accessible surface: 735.404  Positive charged surface: 503.072  Negative charged surface: 232.332  Volume: 416.625
  Hydrophobic surface: 555.144  Hydrophilic surface: 180.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01209501
COMGENEX-ZINC06777180