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COMGENEX-ZINC04782408

 MMsINC code: MMs01160815
Type: Neutral
Formula: C20H29N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NCCCC)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H29N5O2S/c1-5-7-12-21-19(27)22-16(14(4)6-2)17(26)23-20-25-24-18(28-20)15-10-8-13(3)9-11-15/h8-11,14,16H,5-7,12H2,1-4H3,(H2,21,22,27)(H,23,25,26)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=54.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.551 g/mol  logS: -6.98872  SlogP: 3.96602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338834  Sterimol/B1: 2.44631  Sterimol/B2: 3.12874  Sterimol/B3: 4.54482
  Sterimol/B4: 8.5211  Sterimol/L: 23.8892 
 
 Surface and Volume Properties
  Accessible surface: 732.769  Positive charged surface: 474.587  Negative charged surface: 258.182  Volume: 393.625
  Hydrophobic surface: 543.075  Hydrophilic surface: 189.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.