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NIH-ZINC06530747

 MMsINC code: MMs02539402
Type: Neutral
Formula: C22H21N5O2S2
SMILES:   s1c(nnc1NC(=O)CSc1c2c(n(c1)CCNC(=O)c1ccccc1)cccc2)C
InChI:   InChI=1/C22H21N5O2S2/c1-15-25-26-22(31-15)24-20(28)14-30-19-13-27(18-10-6-5-9-17(18)19)12-11-23-21(29)16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,23,29)(H,24,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.575 g/mol  logS: -6.45759  SlogP: 4.22842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272858  Sterimol/B1: 2.56234  Sterimol/B2: 3.79065  Sterimol/B3: 3.94856
  Sterimol/B4: 11.0026  Sterimol/L: 22.8236 
 
 Surface and Volume Properties
  Accessible surface: 756.658  Positive charged surface: 403.01  Negative charged surface: 347.514  Volume: 413.625
  Hydrophobic surface: 574.319  Hydrophilic surface: 182.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.