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PUBCHEM-ZINC03796643

 MMsINC code: MMs03076450
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C10H13N5O3S/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -1.91921  SlogP: -0.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110531  Sterimol/B1: 2.50247  Sterimol/B2: 3.3665  Sterimol/B3: 4.18195
  Sterimol/B4: 7.64667  Sterimol/L: 12.2107 
 
 Surface and Volume Properties
  Accessible surface: 447.733  Positive charged surface: 323.378  Negative charged surface: 124.356  Volume: 231.75
  Hydrophobic surface: 181.48  Hydrophilic surface: 266.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.