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NCID-ZINC05699633

 MMsINC code: MMs02486307
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9213 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: 0.0610815  Sterimol/B1: 2.72285  Sterimol/B2: 2.8777  Sterimol/B3: 3.89705
  Sterimol/B4: 7.20773  Sterimol/L: 16.802 
 
 Surface and Volume Properties
  Accessible surface: 543.239  Positive charged surface: 388.71  Negative charged surface: 154.529  Volume: 278.5
  Hydrophobic surface: 223.477  Hydrophilic surface: 319.762
 
 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.