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ASINEX-ZINC04861024

 MMsINC code: MMs00387713
Type: Ionized
Formula: C20H27N4O2S+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)C1CCC1
InChI:   InChI=1/C20H26N4O2S/c25-18-17-14-6-1-2-7-15(14)27-19(17)22-16(21-18)12-23-8-10-24(11-9-23)20(26)13-4-3-5-13/h13H,1-12H2,(H,21,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -4.15827  SlogP: 0.92744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622352  Sterimol/B1: 3.56191  Sterimol/B2: 3.93737  Sterimol/B3: 4.46603
  Sterimol/B4: 5.24186  Sterimol/L: 19.1208 
 
 Surface and Volume Properties
  Accessible surface: 653.2  Positive charged surface: 370.456  Negative charged surface: 127.034  Volume: 369.75
  Hydrophobic surface: 528.994  Hydrophilic surface: 124.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00387712
ASINEX-ZINC04861024