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ENAMINE-ZINC03455179

 MMsINC code: MMs01453544
Type: Neutral
Formula: C20H21N5O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CSc1nncn1-c1ccccc1)C
InChI:   InChI=1/C20H21N5O2S2/c1-12-7-8-14-15(9-12)29-19(17(14)18(21)27)23-16(26)10-28-20-24-22-11-25(20)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,21,27)(H,23,26)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=99.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.553 g/mol  logS: -7.14198  SlogP: 3.28324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021437  Sterimol/B1: 2.6926  Sterimol/B2: 2.90974  Sterimol/B3: 3.41099
  Sterimol/B4: 8.50965  Sterimol/L: 19.7491 
 
 Surface and Volume Properties
  Accessible surface: 695.237  Positive charged surface: 428.034  Negative charged surface: 267.204  Volume: 383.875
  Hydrophobic surface: 472.987  Hydrophilic surface: 222.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.