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ENAMINE-ZINC02620009

 MMsINC code: MMs01254731
Type: Neutral
Formula: C20H25ClN4O4S2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1CC1OCCC1
InChI:   InChI=1/C20H25ClN4O4S2/c1-24(16-8-10-31(27,28)13-16)18(26)12-30-20-23-22-19(14-4-6-15(21)7-5-14)25(20)11-17-3-2-9-29-17/h4-7,16-17H,2-3,8-13H2,1H3/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=96.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.029 g/mol  logS: -6.14386  SlogP: 2.7815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362566  Sterimol/B1: 2.91563  Sterimol/B2: 4.1254  Sterimol/B3: 4.30111
  Sterimol/B4: 7.80753  Sterimol/L: 21.5595 
 
 Surface and Volume Properties
  Accessible surface: 727.76  Positive charged surface: 416.016  Negative charged surface: 311.745  Volume: 415.875
  Hydrophobic surface: 554.212  Hydrophilic surface: 173.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.