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ASINEX-ZINC04735971

 MMsINC code: MMs00367714
Type: Neutral
Formula: C20H27N5O3S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1C)C(NC(=O)c1ccc(OC)cc1)C
InChI:   InChI=1/C20H27N5O3S/c1-13(21-19(27)14-8-10-16(28-3)11-9-14)18-23-24-20(25(18)2)29-12-17(26)22-15-6-4-5-7-15/h8-11,13,15H,4-7,12H2,1-3H3,(H,21,27)(H,22,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -4.75246  SlogP: 2.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310802  Sterimol/B1: 2.35242  Sterimol/B2: 2.58196  Sterimol/B3: 5.44571
  Sterimol/B4: 9.83627  Sterimol/L: 21.4446 
 
 Surface and Volume Properties
  Accessible surface: 743.566  Positive charged surface: 511.711  Negative charged surface: 231.855  Volume: 397.625
  Hydrophobic surface: 567.024  Hydrophilic surface: 176.542
 
 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.