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ENAMINE-ZINC05213705

 MMsINC code: MMs01599571
Type: Neutral
Formula: C20H26N4O3S
SMILES:   S(C(C(=O)NC(=O)NC1CCCCC1)C)C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C20H26N4O3S/c1-3-24-18(26)15-11-7-8-12-16(15)22-20(24)28-13(2)17(25)23-19(27)21-14-9-5-4-6-10-14/h7-8,11-14H,3-6,9-10H2,1-2H3,(H2,21,23,25,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -5.65996  SlogP: 3.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327492  Sterimol/B1: 2.56931  Sterimol/B2: 3.23814  Sterimol/B3: 4.17242
  Sterimol/B4: 9.49603  Sterimol/L: 19.96 
 
 Surface and Volume Properties
  Accessible surface: 683.343  Positive charged surface: 455.452  Negative charged surface: 227.891  Volume: 380.625
  Hydrophobic surface: 500.988  Hydrophilic surface: 182.355
 
 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.