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NCID-ZINC05699631

 MMsINC code: MMs02486306
Type: Neutral
Formula: C12H17N5O4S
SMILES:   S(CC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)CC
InChI:   InChI=1/C12H17N5O4S/c1-2-22-3-5-7(18)8(19)11(21-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H3,13,15,16,20)/t5-,7-,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.365 g/mol  logS: -2.18729  SlogP: -0.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700515  Sterimol/B1: 2.68365  Sterimol/B2: 2.92523  Sterimol/B3: 4.57418
  Sterimol/B4: 7.14712  Sterimol/L: 16.8092 
 
 Surface and Volume Properties
  Accessible surface: 557.498  Positive charged surface: 394.038  Negative charged surface: 163.46  Volume: 278
  Hydrophobic surface: 232.726  Hydrophilic surface: 324.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.