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PUBCHEM-ZINC05012821

 MMsINC code: MMs03189508
Type: Neutral
Formula: C12H14ClN3O4S
SMILES:   Clc1nc(SC)c2ncn(c2c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H14ClN3O4S/c1-21-11-8-5(2-7(13)15-11)16(4-14-8)12-10(19)9(18)6(3-17)20-12/h2,4,6,9-10,12,17-19H,3H2,1H3/t6-,9+,10+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.78 g/mol  logS: -2.38325  SlogP: 0.5136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729178  Sterimol/B1: 3.01415  Sterimol/B2: 3.6911  Sterimol/B3: 3.7124
  Sterimol/B4: 6.19319  Sterimol/L: 15.618 
 
 Surface and Volume Properties
  Accessible surface: 526.784  Positive charged surface: 314.906  Negative charged surface: 211.878  Volume: 271.375
  Hydrophobic surface: 312.329  Hydrophilic surface: 214.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03189509
PUBCHEM-ZINC05012821