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NCID-ZINC01699597

 MMsINC code: MMs02329598
Type: Neutral
Formula: C21H31N7O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNc1ncnc2n(cnc12)C(CCCN(CC)CC)C
InChI:   InChI=1/C21H31N7O2S/c1-4-27(5-2)12-6-7-16(3)28-15-26-19-20(24-14-25-21(19)28)23-13-17-8-10-18(11-9-17)31(22,29)30/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,22,29,30)(H,23,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.592 g/mol  logS: -4.75124  SlogP: 3.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366262  Sterimol/B1: 2.36107  Sterimol/B2: 4.10629  Sterimol/B3: 4.15369
  Sterimol/B4: 8.53119  Sterimol/L: 23.99 
 
 Surface and Volume Properties
  Accessible surface: 779.7  Positive charged surface: 545.577  Negative charged surface: 234.122  Volume: 427.125
  Hydrophobic surface: 484.202  Hydrophilic surface: 295.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02329599
NCID-ZINC01699597