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ASINEX-ZINC04848361

 MMsINC code: MMs00378745
Type: Neutral
Formula: C18H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)C1CCCC1
InChI:   InChI=1/C18H28N4O3S/c1-18(2,3)21-15(24)12-22(13-6-4-5-7-13)16(25)9-8-14(23)20-17-19-10-11-26-17/h10-11,13H,4-9,12H2,1-3H3,(H,21,24)(H,19,20,23)

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Potential Energy
Epot(MMFF94)=73.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.513 g/mol  logS: -2.99888  SlogP: 2.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070573  Sterimol/B1: 2.18534  Sterimol/B2: 3.58727  Sterimol/B3: 4.12909
  Sterimol/B4: 9.55517  Sterimol/L: 18.9364 
 
 Surface and Volume Properties
  Accessible surface: 664.157  Positive charged surface: 459.496  Negative charged surface: 204.662  Volume: 365.125
  Hydrophobic surface: 488.507  Hydrophilic surface: 175.65
 
 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.