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IFLAB-ZINC02722353

 MMsINC code: MMs02002087
Type: Neutral
Formula: C26H28N4S
SMILES:   S=C(Nc1cc(cc(c1)C)C)N(Cc1ccncc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H28N4S/c1-18-14-19(2)16-22(15-18)29-26(31)30(17-21-8-11-27-12-9-21)13-10-23-20(3)28-25-7-5-4-6-24(23)25/h4-9,11-12,14-16,28H,10,13,17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.604 g/mol  logS: -6.66604  SlogP: 6.19623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103711  Sterimol/B1: 2.23845  Sterimol/B2: 3.79868  Sterimol/B3: 7.16031
  Sterimol/B4: 8.78169  Sterimol/L: 18.6231 
 
 Surface and Volume Properties
  Accessible surface: 727.751  Positive charged surface: 461.551  Negative charged surface: 262.176  Volume: 436.875
  Hydrophobic surface: 642.151  Hydrophilic surface: 85.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.