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IFLAB-ZINC04376897

 MMsINC code: MMs02050495
Type: Neutral
Formula: C16H17N5O2S2
SMILES:   s1cccc1C1=Nn2c(nnc2SCC(=O)NCC2OCCC2)C=C1
InChI:   InChI=1/C16H17N5O2S2/c22-15(17-9-11-3-1-7-23-11)10-25-16-19-18-14-6-5-12(20-21(14)16)13-4-2-8-24-13/h2,4-6,8,11H,1,3,7,9-10H2,(H,17,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.477 g/mol  logS: -4.94077  SlogP: 2.0061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112993  Sterimol/B1: 2.55673  Sterimol/B2: 3.16759  Sterimol/B3: 3.24146
  Sterimol/B4: 8.19132  Sterimol/L: 21.0296 
 
 Surface and Volume Properties
  Accessible surface: 638.462  Positive charged surface: 367.21  Negative charged surface: 271.252  Volume: 330.375
  Hydrophobic surface: 478.842  Hydrophilic surface: 159.62
 
 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.