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COMGENEX-ZINC06777442

 MMsINC code: MMs01209803
Type: Neutral
Formula: C23H36N4O2S
SMILES:   S1C(CC)C(=O)N(CCN2CCN(CC2)C(=O)NC(C)(C)C)C1c1ccccc1C
InChI:   InChI=1/C23H36N4O2S/c1-6-19-20(28)27(21(30-19)18-10-8-7-9-17(18)2)16-13-25-11-14-26(15-12-25)22(29)24-23(3,4)5/h7-10,19,21H,6,11-16H2,1-5H3,(H,24,29)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.633 g/mol  logS: -4.38553  SlogP: 3.56882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060472  Sterimol/B1: 2.51327  Sterimol/B2: 3.55756  Sterimol/B3: 4.70523
  Sterimol/B4: 9.58553  Sterimol/L: 18.7012 
 
 Surface and Volume Properties
  Accessible surface: 732.332  Positive charged surface: 523.204  Negative charged surface: 209.129  Volume: 437
  Hydrophobic surface: 585.102  Hydrophilic surface: 147.23
 
 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


MMs01209804
COMGENEX-ZINC06777442