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ANALYTICONDISCOVERY-ZINC04200946

 MMsINC code: MMs00029671
Type: Neutral
Formula: C21H25N7O4S
SMILES:   S(C)c1cc(NC(=O)NC2CCN(C(=O)c3nccnc3)C2C(=O)N(CC(=O)N)C)ccc1
InChI:   InChI=1/C21H25N7O4S/c1-27(12-17(22)29)20(31)18-15(6-9-28(18)19(30)16-11-23-7-8-24-16)26-21(32)25-13-4-3-5-14(10-13)33-2/h3-5,7-8,10-11,15,18H,6,9,12H2,1-2H3,(H2,22,29)(H2,25,26,32)/t15-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.542 g/mol  logS: -2.61646  SlogP: 0.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821451  Sterimol/B1: 2.46187  Sterimol/B2: 4.5876  Sterimol/B3: 5.78473
  Sterimol/B4: 8.315  Sterimol/L: 19.4196 
 
 Surface and Volume Properties
  Accessible surface: 741.028  Positive charged surface: 512.265  Negative charged surface: 228.763  Volume: 423.25
  Hydrophobic surface: 489.36  Hydrophilic surface: 251.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.