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ENAMINE-ZINC03502702

 MMsINC code: MMs01477613
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)N1CCCCC1C)N(N)C2=O)-c1ccccc1
InChI:   InChI=1/C20H22N4O2S2/c1-13-7-5-6-10-23(13)16(25)12-28-20-22-18-17(19(26)24(20)21)15(11-27-18)14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12,21H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=118.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -6.75855  SlogP: 3.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243166  Sterimol/B1: 2.90462  Sterimol/B2: 3.10962  Sterimol/B3: 3.48067
  Sterimol/B4: 6.92106  Sterimol/L: 19.8227 
 
 Surface and Volume Properties
  Accessible surface: 659.817  Positive charged surface: 400.108  Negative charged surface: 259.709  Volume: 372.75
  Hydrophobic surface: 509.701  Hydrophilic surface: 150.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.