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ASINEX-ZINC04848327

 MMsINC code: MMs00378713
Type: Neutral
Formula: C20H30N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC1CCCCC1)C1CCCC1
InChI:   InChI=1/C20H30N4O3S/c25-17(23-20-21-12-13-28-20)10-11-19(27)24(16-8-4-5-9-16)14-18(26)22-15-6-2-1-3-7-15/h12-13,15-16H,1-11,14H2,(H,22,26)(H,21,23,25)

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Potential Energy
Epot(MMFF94)=64.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -3.48839  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576815  Sterimol/B1: 2.46964  Sterimol/B2: 4.52103  Sterimol/B3: 5.0903
  Sterimol/B4: 7.9363  Sterimol/L: 20.4797 
 
 Surface and Volume Properties
  Accessible surface: 704.894  Positive charged surface: 501.742  Negative charged surface: 203.152  Volume: 389.25
  Hydrophobic surface: 583.606  Hydrophilic surface: 121.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.