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CHEMDIV-ZINC04793001

 MMsINC code: MMs00956687
Type: Neutral
Formula: C22H23N5O3S
SMILES:   s1c2N(CC(=O)Nc3[nH]nc(c3)C)C(=O)N(C(=O)c2c(C)c1C)c1cc(C)c(cc
1)C
InChI:   InChI=1/C22H23N5O3S/c1-11-6-7-16(8-12(11)2)27-20(29)19-14(4)15(5)31-21(19)26(22(27)30)10-18(28)23-17-9-13(3)24-25-17/h6-9H,10H2,1-5H3,(H2,23,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.524 g/mol  logS: -5.99361  SlogP: 4.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156347  Sterimol/B1: 3.29857  Sterimol/B2: 4.26294  Sterimol/B3: 4.59903
  Sterimol/B4: 10.4016  Sterimol/L: 16.754 
 
 Surface and Volume Properties
  Accessible surface: 715.208  Positive charged surface: 420.781  Negative charged surface: 294.427  Volume: 400.125
  Hydrophobic surface: 568.442  Hydrophilic surface: 146.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.