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ENAMINE-ZINC06110228

 MMsINC code: MMs01656317
Type: Neutral
Formula: C21H20N4O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1CC(=O)Nc3c1cccc3)C2=O)C
InChI:   InChI=1/C21H20N4O3S/c1-12-6-7-13-16(8-12)29-20-19(13)21(28)24(11-22-20)10-18(27)25-9-17(26)23-14-4-2-3-5-15(14)25/h2-5,11-12H,6-10H2,1H3,(H,23,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=87.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -5.79215  SlogP: 2.97374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606731  Sterimol/B1: 3.37301  Sterimol/B2: 4.05246  Sterimol/B3: 5.13096
  Sterimol/B4: 5.79126  Sterimol/L: 18.2845 
 
 Surface and Volume Properties
  Accessible surface: 638.625  Positive charged surface: 399.239  Negative charged surface: 239.386  Volume: 363.75
  Hydrophobic surface: 454.606  Hydrophilic surface: 184.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.