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CHEMBRIDGE-ZINC02853441

 MMsINC code: MMs00727242
Type: Neutral
Formula: C25H26N4O4S2
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OC)=O)c1NC(=S)Nc1cc(ccc1)C(=O)NCc1ccc
cc1
InChI:   InChI=1/C25H26N4O4S2/c1-15-19(24(32)33-4)22(35-20(15)23(31)29(2)3)28-25(34)27-18-12-8-11-17(13-18)21(30)26-14-16-9-6-5-7-10-16/h5-13H,14H2,1-4H3,(H,26,30)(H2,27,28,34)

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Potential Energy
Epot(MMFF94)=234.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.639 g/mol  logS: -7.08299  SlogP: 4.55022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285019  Sterimol/B1: 3.08235  Sterimol/B2: 4.13012  Sterimol/B3: 6.56203
  Sterimol/B4: 6.7863  Sterimol/L: 21.467 
 
 Surface and Volume Properties
  Accessible surface: 819.279  Positive charged surface: 531.038  Negative charged surface: 288.241  Volume: 461.875
  Hydrophobic surface: 649.303  Hydrophilic surface: 169.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.