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COMGENEX-ZINC04589346

 MMsINC code: MMs01150056
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C20H28N4O2S/c1-5-6-7-11-16(25)21-17(13(2)3)18(26)22-20-24-23-19(27-20)15-10-8-9-14(4)12-15/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,25)(H,22,24,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=68.8333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -7.34287  SlogP: 4.17312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332241  Sterimol/B1: 2.49517  Sterimol/B2: 3.31981  Sterimol/B3: 4.37997
  Sterimol/B4: 7.74319  Sterimol/L: 23.3186 
 
 Surface and Volume Properties
  Accessible surface: 708.721  Positive charged surface: 452.167  Negative charged surface: 256.554  Volume: 382.75
  Hydrophobic surface: 537.77  Hydrophilic surface: 170.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.