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CHEMDIV-ZINC04959883

 MMsINC code: MMs00973800
Type: Neutral
Formula: C20H35N5O2S
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C(=O)NCCN(CC)CC)C
InChI:   InChI=1/C20H35N5O2S/c1-5-24(6-2)10-9-21-19(26)20(27)22-16(3)18(17-8-7-15-28-17)25-13-11-23(4)12-14-25/h7-8,15-16,18H,5-6,9-14H2,1-4H3,(H,21,26)(H,22,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.599 g/mol  logS: -2.33439  SlogP: 1.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461381  Sterimol/B1: 2.49985  Sterimol/B2: 5.41633  Sterimol/B3: 5.4576
  Sterimol/B4: 5.72381  Sterimol/L: 20.9172 
 
 Surface and Volume Properties
  Accessible surface: 731.766  Positive charged surface: 548.916  Negative charged surface: 182.85  Volume: 412.125
  Hydrophobic surface: 582.428  Hydrophilic surface: 149.338
 
 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


MMs00973801
CHEMDIV-ZINC04959883