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NCID-ZINC01703482

 MMsINC code: MMs02332509
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(C)C)C(OC)=O)C
InChI:   InChI=1/C20H26N4O4S/c1-12(2)17(19(26)23-15(9-10-29-4)20(27)28-3)24-18(25)16-11-21-13-7-5-6-8-14(13)22-16/h5-8,11-12,15,17H,9-10H2,1-4H3,(H,23,26)(H,24,25)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -3.48827  SlogP: 1.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793478  Sterimol/B1: 3.04237  Sterimol/B2: 3.38119  Sterimol/B3: 5.45684
  Sterimol/B4: 9.75752  Sterimol/L: 19.8444 
 
 Surface and Volume Properties
  Accessible surface: 728.334  Positive charged surface: 476.114  Negative charged surface: 252.22  Volume: 396.625
  Hydrophobic surface: 525.894  Hydrophilic surface: 202.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.