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ENAMINE-ZINC03421757

 MMsINC code: MMs01432320
Type: Neutral
Formula: C29H28N6O4S2
SMILES:   s1c2N=C(SCC(=O)N(C)C=3C(=O)NC(=O)N(Cc4ccccc4)C=3N)N(Cc3ccccc
3)C(=O)c2c(C)c1C
InChI:   InChI=1/C29H28N6O4S2/c1-17-18(2)41-26-22(17)27(38)35(15-20-12-8-5-9-13-20)29(32-26)40-16-21(36)33(3)23-24(30)34(28(39)31-25(23)37)14-19-10-6-4-7-11-19/h4-13H,14-16,30H2,1-3H3,(H,31,37,39)

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Potential Energy
Epot(MMFF94)=106.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.713 g/mol  logS: -8.00274  SlogP: 4.61264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788878  Sterimol/B1: 4.77761  Sterimol/B2: 4.89272  Sterimol/B3: 4.95427
  Sterimol/B4: 8.51617  Sterimol/L: 21.5027 
 
 Surface and Volume Properties
  Accessible surface: 871.339  Positive charged surface: 507.851  Negative charged surface: 363.489  Volume: 525.625
  Hydrophobic surface: 666.199  Hydrophilic surface: 205.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.