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ASINEX-ZINC01355575

 MMsINC code: MMs00244107
Type: Neutral
Formula: C21H21N5O2S
SMILES:   s1c(C)c(nc1NC(=O)c1nccnc1)-c1cc2CCN(c2cc1)C(=O)C(C)C
InChI:   InChI=1/C21H21N5O2S/c1-12(2)20(28)26-9-6-14-10-15(4-5-17(14)26)18-13(3)29-21(24-18)25-19(27)16-11-22-7-8-23-16/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=119.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -3.86232  SlogP: 3.70589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201405  Sterimol/B1: 2.23561  Sterimol/B2: 3.26561  Sterimol/B3: 4.05546
  Sterimol/B4: 8.58518  Sterimol/L: 21.7789 
 
 Surface and Volume Properties
  Accessible surface: 674.892  Positive charged surface: 460.294  Negative charged surface: 214.598  Volume: 378.75
  Hydrophobic surface: 515.948  Hydrophilic surface: 158.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.