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ANALYTICONDISCOVERY-ZINC03839412

 MMsINC code: MMs00026567
Type: Neutral
Formula: C20H30N4O4S
SMILES:   S(CC(=O)NC1CC2N(C1)C(=O)C1N(CCC1NC2=O)C(=O)C1CCCCC1)C
InChI:   InChI=1/C20H30N4O4S/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26)/t13-,14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.55 g/mol  logS: -3.7653  SlogP: 0.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351255  Sterimol/B1: 2.35985  Sterimol/B2: 3.19499  Sterimol/B3: 3.47966
  Sterimol/B4: 9.39145  Sterimol/L: 19.8047 
 
 Surface and Volume Properties
  Accessible surface: 696.335  Positive charged surface: 506.888  Negative charged surface: 189.447  Volume: 389.625
  Hydrophobic surface: 520.944  Hydrophilic surface: 175.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.