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ASINEX-ZINC05018297

 MMsINC code: MMs00437263
Type: Neutral
Formula: C18H21N5O3S2
SMILES:   s1c(nnc1SCC=1NC(=O)NC(C=1C(OCC)=O)c1ccc(cc1C)C)N
InChI:   InChI=1/C18H21N5O3S2/c1-4-26-15(24)13-12(8-27-18-23-22-16(19)28-18)20-17(25)21-14(13)11-6-5-9(2)7-10(11)3/h5-7,14H,4,8H2,1-3H3,(H2,19,22)(H2,20,21,25)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.53 g/mol  logS: -6.86182  SlogP: 2.79604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107385  Sterimol/B1: 2.4989  Sterimol/B2: 3.43247  Sterimol/B3: 5.079
  Sterimol/B4: 10.215  Sterimol/L: 18.574 
 
 Surface and Volume Properties
  Accessible surface: 662.164  Positive charged surface: 368.941  Negative charged surface: 293.223  Volume: 369.625
  Hydrophobic surface: 365.452  Hydrophilic surface: 296.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.