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KEYORGANICS-ZINC01390408

 MMsINC code: MMs02099289
Type: Neutral
Formula: C23H21N5O2S2
SMILES:   s1ccc(-n2c(ccc2C)C)c1-c1nn2c(N=CC(S(=O)(=O)c3ccc(cc3)C)=C2N)
c1
InChI:   InChI=1/C23H21N5O2S2/c1-14-4-8-17(9-5-14)32(29,30)20-13-25-21-12-18(26-28(21)23(20)24)22-19(10-11-31-22)27-15(2)6-7-16(27)3/h4-13H,24H2,1-3H3

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Potential Energy
Epot(MMFF94)=140.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.586 g/mol  logS: -5.93066  SlogP: 4.60216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130144  Sterimol/B1: 2.49319  Sterimol/B2: 4.21224  Sterimol/B3: 5.8896
  Sterimol/B4: 6.5203  Sterimol/L: 18.1664 
 
 Surface and Volume Properties
  Accessible surface: 694.615  Positive charged surface: 368.828  Negative charged surface: 325.787  Volume: 416.25
  Hydrophobic surface: 574.971  Hydrophilic surface: 119.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.