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IFLAB-ZINC02720102

 MMsINC code: MMs02001571
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CC(=O)N1CCCCC1CC)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C20H24N4O2S/c1-3-13-8-6-7-11-24(13)16(25)12-27-20-22-17-14-9-4-5-10-15(14)21-18(17)19(26)23(20)2/h4-5,9-10,13,21H,3,6-8,11-12H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -4.92583  SlogP: 3.7653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021668  Sterimol/B1: 3.05712  Sterimol/B2: 3.13396  Sterimol/B3: 5.02148
  Sterimol/B4: 7.21418  Sterimol/L: 17.2135 
 
 Surface and Volume Properties
  Accessible surface: 638.736  Positive charged surface: 435.592  Negative charged surface: 197.168  Volume: 362
  Hydrophobic surface: 491.895  Hydrophilic surface: 146.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.