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CHEMBLOCK-ZINC04184027

 MMsINC code: MMs00545750
Type: Neutral
Formula: C18H26N4O2S
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)NC1CCCN(C1)CC)COC)C
InChI:   InChI=1/C18H26N4O2S/c1-4-22-7-5-6-13(9-22)21-17(23)16-15(19)14-12(10-24-3)8-11(2)20-18(14)25-16/h8,13H,4-7,9-10,19H2,1-3H3,(H,21,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=68.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -3.61867  SlogP: 2.81382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350579  Sterimol/B1: 2.18556  Sterimol/B2: 5.10271  Sterimol/B3: 5.13356
  Sterimol/B4: 5.6679  Sterimol/L: 19.2616 
 
 Surface and Volume Properties
  Accessible surface: 642.918  Positive charged surface: 476.456  Negative charged surface: 161.389  Volume: 349.625
  Hydrophobic surface: 530.414  Hydrophilic surface: 112.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00545751
CHEMBLOCK-ZINC04184027