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PUBCHEM-ZINC01379076

 MMsINC code: MMs02800544
Type: Neutral
Formula: C25H21N5O2S2
SMILES:   s1c(C(=O)NCc2ccccc2)c(nc1NC(=O)c1sc2n(nc(c2c1)C)-c1ccccc1)C
InChI:   InChI=1/C25H21N5O2S2/c1-15-19-13-20(33-24(19)30(29-15)18-11-7-4-8-12-18)22(31)28-25-27-16(2)21(34-25)23(32)26-14-17-9-5-3-6-10-17/h3-13H,14H2,1-2H3,(H,26,32)(H,27,28,31)

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Potential Energy
Epot(MMFF94)=100.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.608 g/mol  logS: -8.09173  SlogP: 5.60904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181086  Sterimol/B1: 3.20983  Sterimol/B2: 3.50641  Sterimol/B3: 3.74888
  Sterimol/B4: 10.146  Sterimol/L: 20.7667 
 
 Surface and Volume Properties
  Accessible surface: 797.246  Positive charged surface: 416.467  Negative charged surface: 375.102  Volume: 440.75
  Hydrophobic surface: 684.852  Hydrophilic surface: 112.394
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.