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COMGENEX-ZINC04588279

 MMsINC code: MMs01149655
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCCC)C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H30N4O2S/c1-5-6-7-8-12-17(26)22-18(14(2)3)19(27)23-21-25-24-20(28-21)16-11-9-10-15(4)13-16/h9-11,13-14,18H,5-8,12H2,1-4H3,(H,22,26)(H,23,25,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=69.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -7.85809  SlogP: 4.56322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324874  Sterimol/B1: 2.95801  Sterimol/B2: 3.25438  Sterimol/B3: 4.63674
  Sterimol/B4: 7.37142  Sterimol/L: 24.4434 
 
 Surface and Volume Properties
  Accessible surface: 746.229  Positive charged surface: 483.062  Negative charged surface: 263.167  Volume: 403
  Hydrophobic surface: 570.471  Hydrophilic surface: 175.758
 
 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.