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ANALYTICONDISCOVERY-ZINC04260973

 MMsINC code: MMs00034923
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S=C(NC1CCCCC1)NC1C2OCC(n3nnc(c3)-c3ccccc3)C2OC1
InChI:   InChI=1/C21H27N5O2S/c29-21(22-15-9-5-2-6-10-15)23-17-12-27-20-18(13-28-19(17)20)26-11-16(24-25-26)14-7-3-1-4-8-14/h1,3-4,7-8,11,15,17-20H,2,5-6,9-10,12-13H2,(H2,22,23,29)/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=91.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -4.9149  SlogP: 2.5447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383095  Sterimol/B1: 2.3291  Sterimol/B2: 3.13313  Sterimol/B3: 4.26573
  Sterimol/B4: 7.87872  Sterimol/L: 21.3855 
 
 Surface and Volume Properties
  Accessible surface: 708.352  Positive charged surface: 458.932  Negative charged surface: 249.419  Volume: 391.125
  Hydrophobic surface: 547.905  Hydrophilic surface: 160.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.