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CHEMDIV-ZINC06798945

 MMsINC code: MMs01027324
Type: Neutral
Formula: C22H21N5O2S
SMILES:   s1c2c(c3c1cccc3)C(=O)N(N=C2C)CC(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C22H21N5O2S/c1-15-21-20(16-6-2-3-7-17(16)30-21)22(29)27(24-15)14-19(28)26-12-10-25(11-13-26)18-8-4-5-9-23-18/h2-9H,10-14H2,1H3

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Potential Energy
Epot(MMFF94)=161.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -4.73646  SlogP: 2.8249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049006  Sterimol/B1: 2.22868  Sterimol/B2: 3.55267  Sterimol/B3: 3.73935
  Sterimol/B4: 9.7544  Sterimol/L: 19.3643 
 
 Surface and Volume Properties
  Accessible surface: 682.151  Positive charged surface: 431.259  Negative charged surface: 245.811  Volume: 388.625
  Hydrophobic surface: 589.342  Hydrophilic surface: 92.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.