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CHEMBLOCK-ZINC00489120

 MMsINC code: MMs00504878
Type: Neutral
Formula: C15H17N5O2S
SMILES:   S(Cc1ccccc1)c1nc2-c(n1)n(cnc2N)CC(O)CO
InChI:   InChI=1/C15H17N5O2S/c16-13-12-14(20(9-17-13)6-11(22)7-21)19-15(18-12)23-8-10-4-2-1-3-5-10/h1-5,9,11,21-22H,6-8,16H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -4.38405  SlogP: 1.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481719  Sterimol/B1: 3.52207  Sterimol/B2: 3.59776  Sterimol/B3: 3.70325
  Sterimol/B4: 7.61137  Sterimol/L: 17.0588 
 
 Surface and Volume Properties
  Accessible surface: 585.17  Positive charged surface: 372.243  Negative charged surface: 212.927  Volume: 301.625
  Hydrophobic surface: 362.614  Hydrophilic surface: 222.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.