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ASINEX-ZINC00800354

 MMsINC code: MMs00169760
Type: Neutral
Formula: C20H21N5O2S2
SMILES:   s1cccc1CN(C(C(=O)NC1CCCC1)c1ccncc1)C(=O)c1nnsc1
InChI:   InChI=1/C20H21N5O2S2/c26-19(22-15-4-1-2-5-15)18(14-7-9-21-10-8-14)25(12-16-6-3-11-28-16)20(27)17-13-29-24-23-17/h3,6-11,13,15,18H,1-2,4-5,12H2,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.553 g/mol  logS: -3.48503  SlogP: 3.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167586  Sterimol/B1: 2.73145  Sterimol/B2: 3.94149  Sterimol/B3: 4.86547
  Sterimol/B4: 10.73  Sterimol/L: 15.3706 
 
 Surface and Volume Properties
  Accessible surface: 631.384  Positive charged surface: 417.388  Negative charged surface: 213.996  Volume: 383.25
  Hydrophobic surface: 555.041  Hydrophilic surface: 76.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.