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CHEMDIV-ZINC06772868

 MMsINC code: MMs01020483
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1cccc1C(NC(=O)CCc1c(c2c(nc1C)N(C)C(=O)N(C)C2=O)C)CC
InChI:   InChI=1/C21H26N4O3S/c1-6-15(16-8-7-11-29-16)23-17(26)10-9-14-12(2)18-19(22-13(14)3)24(4)21(28)25(5)20(18)27/h7-8,11,15H,6,9-10H2,1-5H3,(H,23,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=49.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -3.75942  SlogP: 3.69731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617107  Sterimol/B1: 2.955  Sterimol/B2: 3.226  Sterimol/B3: 5.30217
  Sterimol/B4: 7.48843  Sterimol/L: 18.4445 
 
 Surface and Volume Properties
  Accessible surface: 685.374  Positive charged surface: 457.748  Negative charged surface: 227.626  Volume: 389.375
  Hydrophobic surface: 567.4  Hydrophilic surface: 117.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.