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ENAMINE-ZINC03407058

 MMsINC code: MMs01423460
Type: Neutral
Formula: C21H23N5O2S3
SMILES:   s1c2CCCCc2c2c1ncnc2Sc1[nH]c2cc(S(=O)(=O)NCCCC)ccc2n1
InChI:   InChI=1/C21H23N5O2S3/c1-2-3-10-24-31(27,28)13-8-9-15-16(11-13)26-21(25-15)30-20-18-14-6-4-5-7-17(14)29-19(18)22-12-23-20/h8-9,11-12,24H,2-7,10H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=51.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.646 g/mol  logS: -8.70162  SlogP: 4.67594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465478  Sterimol/B1: 2.47501  Sterimol/B2: 2.55321  Sterimol/B3: 6.06255
  Sterimol/B4: 8.30361  Sterimol/L: 20.5914 
 
 Surface and Volume Properties
  Accessible surface: 735.897  Positive charged surface: 469.781  Negative charged surface: 260.713  Volume: 413.875
  Hydrophobic surface: 513.733  Hydrophilic surface: 222.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.