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COMGENEX-ZINC06833103

 MMsINC code: MMs01212382
Type: Neutral
Formula: C21H32N4O2S
SMILES:   S1C(C)C(=O)N(CCN2CCN(CC2)C(=O)NC(C)C)C1c1ccccc1C
InChI:   InChI=1/C21H32N4O2S/c1-15(2)22-21(27)24-12-9-23(10-13-24)11-14-25-19(26)17(4)28-20(25)18-8-6-5-7-16(18)3/h5-8,15,17,20H,9-14H2,1-4H3,(H,22,27)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.579 g/mol  logS: -3.85655  SlogP: 2.78862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910132  Sterimol/B1: 1.969  Sterimol/B2: 3.78511  Sterimol/B3: 6.82915
  Sterimol/B4: 8.20905  Sterimol/L: 17.5272 
 
 Surface and Volume Properties
  Accessible surface: 687.901  Positive charged surface: 476.047  Negative charged surface: 211.854  Volume: 402.125
  Hydrophobic surface: 528.463  Hydrophilic surface: 159.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01212383
COMGENEX-ZINC06833103