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ASINEX-ZINC04860802

 MMsINC code: MMs00387501
Type: Neutral
Formula: C20H30N4O3S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1CCCOC)-c1ccoc1C
InChI:   InChI=1/C20H30N4O3S/c1-14-7-4-5-8-17(14)21-18(25)13-28-20-23-22-19(16-9-12-27-15(16)2)24(20)10-6-11-26-3/h9,12,14,17H,4-8,10-11,13H2,1-3H3,(H,21,25)/t14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -6.28812  SlogP: 3.93642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614305  Sterimol/B1: 2.35537  Sterimol/B2: 2.83843  Sterimol/B3: 5.47026
  Sterimol/B4: 10.2417  Sterimol/L: 19.6649 
 
 Surface and Volume Properties
  Accessible surface: 729.802  Positive charged surface: 500.969  Negative charged surface: 228.833  Volume: 396.125
  Hydrophobic surface: 589.036  Hydrophilic surface: 140.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.