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CHEMDIV-ZINC04959939

 MMsINC code: MMs00973856
Type: Neutral
Formula: C20H27N5O2S
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C(=O)NCc1cccnc1)C
InChI:   InChI=1/C20H27N5O2S/c1-15(23-20(27)19(26)22-14-16-5-3-7-21-13-16)18(17-6-4-12-28-17)25-10-8-24(2)9-11-25/h3-7,12-13,15,18H,8-11,14H2,1-2H3,(H,22,26)(H,23,27)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.535 g/mol  logS: -2.29184  SlogP: 1.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047633  Sterimol/B1: 1.99304  Sterimol/B2: 4.69801  Sterimol/B3: 5.63211
  Sterimol/B4: 6.77969  Sterimol/L: 20.1189 
 
 Surface and Volume Properties
  Accessible surface: 685.419  Positive charged surface: 493.45  Negative charged surface: 191.969  Volume: 383.5
  Hydrophobic surface: 560.165  Hydrophilic surface: 125.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973857
CHEMDIV-ZINC04959939