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NCID-ZINC04723131

 MMsINC code: MMs02398124
Type: Neutral
Formula: C12H17N5O4S
SMILES:   S(CC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C12H17N5O4S/c1-2-22-10-6-9(15-12(13)16-10)17(4-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.365 g/mol  logS: -2.91303  SlogP: -0.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504057  Sterimol/B1: 2.435  Sterimol/B2: 2.96514  Sterimol/B3: 3.64522
  Sterimol/B4: 6.98174  Sterimol/L: 16.0749 
 
 Surface and Volume Properties
  Accessible surface: 539.587  Positive charged surface: 399.592  Negative charged surface: 139.995  Volume: 277.375
  Hydrophobic surface: 221.526  Hydrophilic surface: 318.061
 
 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: no related molecules available.