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PUBCHEM-ZINC05163039

 MMsINC code: MMs03218585
Type: Neutral
Formula: C13H20N6O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CCCN
InChI:   InChI=1/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.408 g/mol  logS: -2.05023  SlogP: -0.7948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329548  Sterimol/B1: 2.097  Sterimol/B2: 4.01925  Sterimol/B3: 5.19297
  Sterimol/B4: 5.88565  Sterimol/L: 17.9591 
 
 Surface and Volume Properties
  Accessible surface: 591.77  Positive charged surface: 467.632  Negative charged surface: 124.137  Volume: 302.125
  Hydrophobic surface: 258.121  Hydrophilic surface: 333.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03218586
PUBCHEM-ZINC05163039