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PUBCHEM-ZINC06203787

 MMsINC code: MMs03611360
Type: Neutral
Formula: C21H32N4O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)NCCCC)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H32N4O2S/c1-2-3-12-23-20(27)25-14-10-21(11-15-25)24-18(16-28-21)19(26)22-13-9-17-7-5-4-6-8-17/h4-8,18,24H,2-3,9-16H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.579 g/mol  logS: -4.06048  SlogP: 2.35207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035815  Sterimol/B1: 2.74537  Sterimol/B2: 3.1173  Sterimol/B3: 4.40736
  Sterimol/B4: 8.08501  Sterimol/L: 23.51 
 
 Surface and Volume Properties
  Accessible surface: 743.769  Positive charged surface: 521.852  Negative charged surface: 221.917  Volume: 401.375
  Hydrophobic surface: 595.908  Hydrophilic surface: 147.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.