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NIH-ZINC05991293

 MMsINC code: MMs02536954
Type: Neutral
Formula: C20H23N5O5S
SMILES:   S1(=O)(=O)N(Cc2nc3N(CCCC)C(=O)NC(=O)c3n2CCC)C(=O)c2c1cccc2
InChI:   InChI=1/C20H23N5O5S/c1-3-5-11-24-17-16(18(26)22-20(24)28)23(10-4-2)15(21-17)12-25-19(27)13-8-6-7-9-14(13)31(25,29)30/h6-9H,3-5,10-12H2,1-2H3,(H,22,26,28)

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Potential Energy
Epot(MMFF94)=-17.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.5 g/mol  logS: -4.40881  SlogP: 2.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140423  Sterimol/B1: 2.81183  Sterimol/B2: 3.76107  Sterimol/B3: 6.05048
  Sterimol/B4: 9.64865  Sterimol/L: 16.8249 
 
 Surface and Volume Properties
  Accessible surface: 685.042  Positive charged surface: 419.5  Negative charged surface: 265.541  Volume: 388.25
  Hydrophobic surface: 429.423  Hydrophilic surface: 255.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.