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PUBCHEM-ZINC02743542

 MMsINC code: MMs02914944
Type: Neutral
Formula: C22H21N7O2S2
SMILES:   s1c2CCCc2c2c1NC(=O)C(Sc1nnc(n1Cc1occc1)-c1n(nc(c1)C)C)=C2N
InChI:   InChI=1/C22H21N7O2S2/c1-11-9-14(28(2)27-11)19-25-26-22(29(19)10-12-5-4-8-31-12)33-18-17(23)16-13-6-3-7-15(13)32-21(16)24-20(18)30/h4-5,8-9H,3,6-7,10H2,1-2H3,(H3,23,24,30)

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Potential Energy
Epot(MMFF94)=116.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.589 g/mol  logS: -7.30361  SlogP: 4.17576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804145  Sterimol/B1: 2.51725  Sterimol/B2: 4.69425  Sterimol/B3: 6.02379
  Sterimol/B4: 7.95391  Sterimol/L: 19.5287 
 
 Surface and Volume Properties
  Accessible surface: 727.331  Positive charged surface: 450.071  Negative charged surface: 277.259  Volume: 420.625
  Hydrophobic surface: 576.721  Hydrophilic surface: 150.61
 
 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.