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CHEMDIV-ZINC06841083

 MMsINC code: MMs01045908
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C22H23N3O2S/c1-13-18-21(24-17-11-4-5-12-25(17)22(18)27)28-19(13)20(26)23-16-10-6-8-14-7-2-3-9-15(14)16/h2-3,7,9,16H,4-6,8,10-12H2,1H3,(H,23,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=66.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.61305  SlogP: 4.62909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628567  Sterimol/B1: 2.51319  Sterimol/B2: 3.17817  Sterimol/B3: 5.83969
  Sterimol/B4: 5.85781  Sterimol/L: 18.5335 
 
 Surface and Volume Properties
  Accessible surface: 642.14  Positive charged surface: 408.306  Negative charged surface: 233.833  Volume: 367
  Hydrophobic surface: 571.619  Hydrophilic surface: 70.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.