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COMGENEX-ZINC04459068

 MMsINC code: MMs01140363
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H30N4O2S/c1-5-7-8-9-17(26)22-18(15(4)6-2)19(27)23-21-25-24-20(28-21)16-12-10-14(3)11-13-16/h10-13,15,18H,5-9H2,1-4H3,(H,22,26)(H,23,25,27)/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9623 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: 0.0276781  Sterimol/B1: 2.52567  Sterimol/B2: 3.63712  Sterimol/B3: 3.76269
  Sterimol/B4: 8.08158  Sterimol/L: 24.3089 
 
 Surface and Volume Properties
  Accessible surface: 733.729  Positive charged surface: 463.673  Negative charged surface: 270.056  Volume: 400.25
  Hydrophobic surface: 559.83  Hydrophilic surface: 173.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.