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ANALYTICONDISCOVERY-ZINC04221731

 MMsINC code: MMs00030100
Type: Neutral
Formula: C19H23N7O4S
SMILES:   s1cc(nc1C)C(=O)N1CCC(NC(=O)c2nccnc2)CC1C(=O)NCCC(=O)N
InChI:   InChI=1/C19H23N7O4S/c1-11-24-14(10-31-11)19(30)26-7-3-12(25-17(28)13-9-21-5-6-22-13)8-15(26)18(29)23-4-2-16(20)27/h5-6,9-10,12,15H,2-4,7-8H2,1H3,(H2,20,27)(H,23,29)(H,25,28)/t12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=149.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.504 g/mol  logS: -0.9024  SlogP: -0.36368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155297  Sterimol/B1: 2.64529  Sterimol/B2: 2.9873  Sterimol/B3: 6.10115
  Sterimol/B4: 11.974  Sterimol/L: 16.6665 
 
 Surface and Volume Properties
  Accessible surface: 715.501  Positive charged surface: 495.566  Negative charged surface: 219.935  Volume: 387.75
  Hydrophobic surface: 492.672  Hydrophilic surface: 222.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.