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PUBCHEM-ZINC05581372

 MMsINC code: MMs03313463
Type: Ionized
Formula: C12H14N5O3S-
SMILES:   S1CC2OC(n3c4ncnc(N)c4nc3)C([O-])C2(O)CC1
InChI:   InChI=1/C12H14N5O3S/c13-9-7-10(15-4-14-9)17(5-16-7)11-8(18)12(19)1-2-21-3-6(12)20-11/h4-6,8,11,19H,1-3H2,(H2,13,14,15)/q-1/t6-,8-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.342 g/mol  logS: -2.57923  SlogP: 0.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11228  Sterimol/B1: 2.46382  Sterimol/B2: 4.02544  Sterimol/B3: 4.30539
  Sterimol/B4: 5.85185  Sterimol/L: 13.5979 
 
 Surface and Volume Properties
  Accessible surface: 472.984  Positive charged surface: 326.94  Negative charged surface: 146.044  Volume: 256.375
  Hydrophobic surface: 205.58  Hydrophilic surface: 267.404
 
 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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MMs03313462
PUBCHEM-ZINC05581372