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IBS-ZINC04973921

 MMsINC code: MMs01909656
Type: Neutral
Formula: C20H21N5O2S
SMILES:   S(CC(=O)N\N=C\C(=C\c1occc1)\C)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C20H21N5O2S/c1-3-25-19(16-8-5-4-6-9-16)23-24-20(25)28-14-18(26)22-21-13-15(2)12-17-10-7-11-27-17/h4-13H,3,14H2,1-2H3,(H,22,26)/b15-12-,21-13+

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Potential Energy
Epot(MMFF94)=110.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.487 g/mol  logS: -6.96745  SlogP: 4.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00779629  Sterimol/B1: 2.10828  Sterimol/B2: 2.46324  Sterimol/B3: 3.4715
  Sterimol/B4: 7.68872  Sterimol/L: 22.3601 
 
 Surface and Volume Properties
  Accessible surface: 708.37  Positive charged surface: 404.281  Negative charged surface: 304.089  Volume: 374.375
  Hydrophobic surface: 541.403  Hydrophilic surface: 166.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.