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ANALYTICONDISCOVERY-ZINC03839676

 MMsINC code: MMs00026715
Type: Neutral
Formula: C13H24N4O5S
SMILES:   S=C(NC1CC(O)(CC(O)C1O)C(=O)NC(C(=O)N)C)NCC
InChI:   InChI=1/C13H24N4O5S/c1-3-15-12(23)17-7-4-13(22,5-8(18)9(7)19)11(21)16-6(2)10(14)20/h6-9,18-19,22H,3-5H2,1-2H3,(H2,14,20)(H,16,21)(H2,15,17,23)/t6-,7+,8-,9-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=79.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.424 g/mol  logS: -1.87128  SlogP: -2.9243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410685  Sterimol/B1: 2.61966  Sterimol/B2: 3.06122  Sterimol/B3: 4.14878
  Sterimol/B4: 7.39637  Sterimol/L: 18.8392 
 
 Surface and Volume Properties
  Accessible surface: 586.69  Positive charged surface: 408.314  Negative charged surface: 178.377  Volume: 308.875
  Hydrophobic surface: 236.188  Hydrophilic surface: 350.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.