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SPECS-ZINC02074580

 MMsINC code: MMs03935601
Type: Neutral
Formula: C26H25N5O2S
SMILES:   S(\C(=N\N=C\1/c2c(N(Cc3ccccc3)C/1=O)cccc2)\N)CC(=O)Nc1cc(C)c
(cc1)C
InChI:   InChI=1/C26H25N5O2S/c1-17-12-13-20(14-18(17)2)28-23(32)16-34-26(27)30-29-24-21-10-6-7-11-22(21)31(25(24)33)15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H2,27,30)(H,28,32)/b29-24+

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Potential Energy
Epot(MMFF94)=143.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.585 g/mol  logS: -8.27476  SlogP: 4.50734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201847  Sterimol/B1: 3.72333  Sterimol/B2: 3.85801  Sterimol/B3: 4.05064
  Sterimol/B4: 8.67735  Sterimol/L: 21.9444 
 
 Surface and Volume Properties
  Accessible surface: 790.904  Positive charged surface: 460.863  Negative charged surface: 330.041  Volume: 448.625
  Hydrophobic surface: 593.331  Hydrophilic surface: 197.573
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.