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PUBCHEM-ZINC06383114

 MMsINC code: MMs03698584
Type: Neutral
Formula: C20H16N4O2S
SMILES:   s1c2CCCCc2c2c1N1C(=NC2=O)C(C(=O)C1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H16N4O2S/c25-13-9-24-18(16(13)17-21-11-6-2-3-7-12(11)22-17)23-19(26)15-10-5-1-4-8-14(10)27-20(15)24/h2-3,6-7,16H,1,4-5,8-9H2,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.44 g/mol  logS: -5.57492  SlogP: 3.22834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08178  Sterimol/B1: 2.67387  Sterimol/B2: 2.71124  Sterimol/B3: 5.37065
  Sterimol/B4: 7.02898  Sterimol/L: 17.0666 
 
 Surface and Volume Properties
  Accessible surface: 599.04  Positive charged surface: 354.371  Negative charged surface: 244.669  Volume: 333.5
  Hydrophobic surface: 452.52  Hydrophilic surface: 146.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.