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CHEMDIV-ZINC06821330

 MMsINC code: MMs01044003
Type: Neutral
Formula: C22H30N4O2S
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCCCN1CCCC1=O)c(cc(c2)C)C
InChI:   InChI=1/C22H30N4O2S/c1-15-12-16(2)20-18(13-15)29-22(24-20)26-10-3-6-17(14-26)21(28)23-8-5-11-25-9-4-7-19(25)27/h12-13,17H,3-11,14H2,1-2H3,(H,23,28)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=78.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -4.21584  SlogP: 3.25824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396142  Sterimol/B1: 2.19388  Sterimol/B2: 2.72318  Sterimol/B3: 4.40993
  Sterimol/B4: 11.1886  Sterimol/L: 18.7466 
 
 Surface and Volume Properties
  Accessible surface: 740.289  Positive charged surface: 526.572  Negative charged surface: 213.717  Volume: 404.75
  Hydrophobic surface: 630.806  Hydrophilic surface: 109.483
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.