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COMGENEX-ZINC04735008

 MMsINC code: MMs01156449
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCCC)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H30N4O3S/c1-5-6-7-8-9-17(26)22-18(14(2)3)19(27)23-21-25-24-20(29-21)15-10-12-16(28-4)13-11-15/h10-14,18H,5-9H2,1-4H3,(H,22,26)(H,23,25,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=81.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -7.43455  SlogP: 4.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025036  Sterimol/B1: 2.70462  Sterimol/B2: 2.70604  Sterimol/B3: 4.29679
  Sterimol/B4: 7.3283  Sterimol/L: 26.6584 
 
 Surface and Volume Properties
  Accessible surface: 751.931  Positive charged surface: 511.752  Negative charged surface: 240.18  Volume: 409.625
  Hydrophobic surface: 569.095  Hydrophilic surface: 182.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.