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COMGENEX-ZINC05074414

 MMsINC code: MMs01173155
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C1CCCC1)C(C)C)-c1cc(OC)ccc1
InChI:   InChI=1/C20H26N4O3S/c1-12(2)16(21-17(25)13-7-4-5-8-13)18(26)22-20-24-23-19(28-20)14-9-6-10-15(11-14)27-3/h6,9-13,16H,4-5,7-8H2,1-3H3,(H,21,25)(H,22,24,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=91.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -6.50384  SlogP: 3.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379066  Sterimol/B1: 2.12198  Sterimol/B2: 3.76544  Sterimol/B3: 4.82346
  Sterimol/B4: 7.24641  Sterimol/L: 21.4312 
 
 Surface and Volume Properties
  Accessible surface: 685.496  Positive charged surface: 450.811  Negative charged surface: 234.685  Volume: 381.25
  Hydrophobic surface: 527.428  Hydrophilic surface: 158.068
 
 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.