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PHARMEK-ZINC01300724

 MMsINC code: MMs02621019
Type: Neutral
Formula: C24H23N5O4S
SMILES:   S(=O)(=O)(N)c1cc(ccc1C)C1=NN\C(=N\c2cc(C(=O)NC)c(OC)cc2)\c2c
1cccc2
InChI:   InChI=1/C24H23N5O4S/c1-14-8-9-15(12-21(14)34(25,31)32)22-17-6-4-5-7-18(17)23(29-28-22)27-16-10-11-20(33-3)19(13-16)24(30)26-2/h4-13H,1-3H3,(H,26,30)(H,27,29)(H2,25,31,32)

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Potential Energy
Epot(MMFF94)=127.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.545 g/mol  logS: -6.46157  SlogP: 2.44452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575666  Sterimol/B1: 3.18952  Sterimol/B2: 4.97609  Sterimol/B3: 5.09747
  Sterimol/B4: 8.41566  Sterimol/L: 19.7542 
 
 Surface and Volume Properties
  Accessible surface: 747.222  Positive charged surface: 482.656  Negative charged surface: 264.566  Volume: 425.75
  Hydrophobic surface: 534.5  Hydrophilic surface: 212.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02621020
PHARMEK-ZINC01300724