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COMGENEX-ZINC05074415

 MMsINC code: MMs01173156
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-/m1/s1

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Potential Energy
Epot(MMFF94)=91.4392 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: 0.0275806  Sterimol/B1: 2.01034  Sterimol/B2: 3.25812  Sterimol/B3: 5.00805
  Sterimol/B4: 7.71796  Sterimol/L: 21.1782 
 
 Surface and Volume Properties
  Accessible surface: 695.324  Positive charged surface: 455.721  Negative charged surface: 239.603  Volume: 378.375
  Hydrophobic surface: 543.537  Hydrophilic surface: 151.787
 
 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.