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PUBCHEM-ZINC05012822

 MMsINC code: MMs03189511
Type: Ionized
Formula: C12H13ClN3O4S-
SMILES:   Clc1nc(SC)c2ncn(c2c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H13ClN3O4S/c1-21-11-8-5(2-7(13)15-11)16(4-14-8)12-10(19)9(18)6(3-17)20-12/h2,4,6,9-10,12,17-18H,3H2,1H3/q-1/t6-,9+,10+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.772 g/mol  logS: -2.45477  SlogP: 0.9518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543529  Sterimol/B1: 3.16677  Sterimol/B2: 3.19745  Sterimol/B3: 3.38074
  Sterimol/B4: 6.04978  Sterimol/L: 15.6453 
 
 Surface and Volume Properties
  Accessible surface: 516.251  Positive charged surface: 274.179  Negative charged surface: 242.072  Volume: 266.5
  Hydrophobic surface: 325.568  Hydrophilic surface: 190.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03189510
PUBCHEM-ZINC05012822