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COMGENEX-ZINC06695447

 MMsINC code: MMs01187062
Type: Neutral
Formula: C22H31N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N1CCN(CC1)C)C(C)C
InChI:   InChI=1/C22H31N5O2S/c1-15(2)18-12-20(27-10-8-26(3)9-11-27)25-22(24-18)30-14-17-6-7-19(29-17)21(28)23-13-16-4-5-16/h6-7,12,15-16H,4-5,8-11,13-14H2,1-3H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.589 g/mol  logS: -5.36044  SlogP: 3.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914183  Sterimol/B1: 2.41724  Sterimol/B2: 3.54839  Sterimol/B3: 6.79355
  Sterimol/B4: 11.7293  Sterimol/L: 19.1164 
 
 Surface and Volume Properties
  Accessible surface: 782.463  Positive charged surface: 563.225  Negative charged surface: 219.239  Volume: 424.5
  Hydrophobic surface: 558.098  Hydrophilic surface: 224.365
 
 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


MMs01187063
COMGENEX-ZINC06695447