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ENAMINE-ZINC06087768

 MMsINC code: MMs01655990
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC1CCCC(C)C1C)C2=O)C
InChI:   InChI=1/C21H29N3O2S/c1-12-7-8-15-17(9-12)27-20-19(15)21(26)24(11-22-20)10-18(25)23-16-6-4-5-13(2)14(16)3/h11-14,16H,4-10H2,1-3H3,(H,23,25)/t12-,13+,14+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=55.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -5.91148  SlogP: 3.92934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448948  Sterimol/B1: 2.98116  Sterimol/B2: 3.71026  Sterimol/B3: 3.76226
  Sterimol/B4: 7.08032  Sterimol/L: 19.4795 
 
 Surface and Volume Properties
  Accessible surface: 652.254  Positive charged surface: 458.777  Negative charged surface: 193.478  Volume: 374.75
  Hydrophobic surface: 499.013  Hydrophilic surface: 153.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.