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COMGENEX-ZINC06802234

 MMsINC code: MMs01211668
Type: Neutral
Formula: C21H31N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N1CCN(CC1)C)CC
InChI:   InChI=1/C21H31N5O2S/c1-5-16-12-19(26-10-8-25(4)9-11-26)24-21(23-16)29-14-17-6-7-18(28-17)20(27)22-13-15(2)3/h6-7,12,15H,5,8-11,13-14H2,1-4H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.578 g/mol  logS: -5.26071  SlogP: 3.32827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769464  Sterimol/B1: 2.32538  Sterimol/B2: 2.51069  Sterimol/B3: 7.74201
  Sterimol/B4: 9.5255  Sterimol/L: 21.5031 
 
 Surface and Volume Properties
  Accessible surface: 774.458  Positive charged surface: 570.028  Negative charged surface: 204.43  Volume: 414.75
  Hydrophobic surface: 578.907  Hydrophilic surface: 195.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01211669
COMGENEX-ZINC06802234