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IFLAB-ZINC04326697

 MMsINC code: MMs02041691
Type: Neutral
Formula: C16H17N5O2S2
SMILES:   s1cccc1-c1n2N=C(SCC(=O)NCC3OCCC3)C=Cc2nn1
InChI:   InChI=1/C16H17N5O2S2/c22-14(17-9-11-3-1-7-23-11)10-25-15-6-5-13-18-19-16(21(13)20-15)12-4-2-8-24-12/h2,4-6,8,11H,1,3,7,9-10H2,(H,17,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.477 g/mol  logS: -5.09911  SlogP: 2.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182454  Sterimol/B1: 2.52447  Sterimol/B2: 2.93302  Sterimol/B3: 3.41902
  Sterimol/B4: 10.0271  Sterimol/L: 17.1782 
 
 Surface and Volume Properties
  Accessible surface: 620.65  Positive charged surface: 366.687  Negative charged surface: 253.963  Volume: 330.875
  Hydrophobic surface: 473  Hydrophilic surface: 147.65
 
 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.