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ANALYTICONDISCOVERY-ZINC03842046

 MMsINC code: MMs00028830
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1cccc1CC1NC(=O)C2N(CCN(C2)C(=O)c2ccc(N(C)C)cc2)C1=O
InChI:   InChI=1/C21H24N4O3S/c1-23(2)15-7-5-14(6-8-15)20(27)24-9-10-25-18(13-24)19(26)22-17(21(25)28)12-16-4-3-11-29-16/h3-8,11,17-18H,9-10,12-13H2,1-2H3,(H,22,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.5253  SlogP: 1.20817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737912  Sterimol/B1: 2.61646  Sterimol/B2: 3.59546  Sterimol/B3: 4.39704
  Sterimol/B4: 8.81165  Sterimol/L: 17.0973 
 
 Surface and Volume Properties
  Accessible surface: 651.217  Positive charged surface: 430.055  Negative charged surface: 221.162  Volume: 379.125
  Hydrophobic surface: 533.574  Hydrophilic surface: 117.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.