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PUBCHEM-ZINC05572501

 MMsINC code: MMs03310476
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1c2cc(ccc2nc1N)C(=O)N\N=C/1\CCCc2c\1[nH]c1c2cccc1
InChI:   InChI=1/C20H17N5OS/c21-20-23-15-9-8-11(10-17(15)27-20)19(26)25-24-16-7-3-5-13-12-4-1-2-6-14(12)22-18(13)16/h1-2,4,6,8-10,22H,3,5,7H2,(H2,21,23)(H,25,26)/b24-16+

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Potential Energy
Epot(MMFF94)=80.8318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.55506  SlogP: 3.83017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00613256  Sterimol/B1: 2.95089  Sterimol/B2: 2.98044  Sterimol/B3: 4.26864
  Sterimol/B4: 5.62378  Sterimol/L: 21.3259 
 
 Surface and Volume Properties
  Accessible surface: 632.588  Positive charged surface: 359.509  Negative charged surface: 267.235  Volume: 340.75
  Hydrophobic surface: 436.596  Hydrophilic surface: 195.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.