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CHEMSTAR-ZINC01268342

 MMsINC code: MMs01078209
Type: Neutral
Formula: C26H28N4O3S2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChI:   InChI=1/C26H28N4O3S2/c1-18(2)33-22-11-5-19(6-12-22)24(31)28-26(34)27-20-7-9-21(10-8-20)29-13-15-30(16-14-29)25(32)23-4-3-17-35-23/h3-12,17-18H,13-16H2,1-2H3,(H2,27,28,31,34)

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Potential Energy
Epot(MMFF94)=263.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.667 g/mol  logS: -7.24056  SlogP: 4.6245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186102  Sterimol/B1: 2.34512  Sterimol/B2: 4.51626  Sterimol/B3: 5.1294
  Sterimol/B4: 5.9406  Sterimol/L: 25.5085 
 
 Surface and Volume Properties
  Accessible surface: 821.957  Positive charged surface: 478.916  Negative charged surface: 343.041  Volume: 468.25
  Hydrophobic surface: 620.556  Hydrophilic surface: 201.401
 
 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.