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IBS-ZINC02352873

 MMsINC code: MMs01840932
Type: Neutral
Formula: C26H26N4OS
SMILES:   S(CC(=O)N1NC=CC1c1ccccc1)c1nc(c2CCCCCc2n1)-c1ccccc1
InChI:   InChI=1/C26H26N4OS/c31-24(30-23(16-17-27-30)19-10-4-1-5-11-19)18-32-26-28-22-15-9-3-8-14-21(22)25(29-26)20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17,23,27H,3,8-9,14-15,18H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=150.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -7.86327  SlogP: 5.20184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519664  Sterimol/B1: 2.53835  Sterimol/B2: 4.10246  Sterimol/B3: 4.24002
  Sterimol/B4: 9.91441  Sterimol/L: 18.5604 
 
 Surface and Volume Properties
  Accessible surface: 731.062  Positive charged surface: 426.659  Negative charged surface: 300.821  Volume: 427.375
  Hydrophobic surface: 610.424  Hydrophilic surface: 120.638
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.