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CHEMDIV-ZINC06737426

 MMsINC code: MMs01005656
Type: Neutral
Formula: C21H21N5O2S
SMILES:   s1cc(nc1NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1)C
InChI:   InChI=1/C21H21N5O2S/c1-14-13-29-21(23-14)25-19(27)10-9-18-24-17-4-3-11-22-20(17)26(18)12-15-5-7-16(28-2)8-6-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -5.02575  SlogP: 4.09079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430127  Sterimol/B1: 2.99753  Sterimol/B2: 4.28651  Sterimol/B3: 5.97485
  Sterimol/B4: 7.29772  Sterimol/L: 18.5909 
 
 Surface and Volume Properties
  Accessible surface: 695.679  Positive charged surface: 456.873  Negative charged surface: 238.806  Volume: 380.375
  Hydrophobic surface: 577.189  Hydrophilic surface: 118.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.