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PUBCHEM-ZINC06160593

 MMsINC code: MMs03571856
Type: Neutral
Formula: C16H19N5O2S
SMILES:   S(C)c1ccc(cc1)C1=NNCC1NC(Cc1[nH]cnc1)C(O)=O
InChI:   InChI=1/C16H19N5O2S/c1-24-12-4-2-10(3-5-12)15-14(8-19-21-15)20-13(16(22)23)6-11-7-17-9-18-11/h2-5,7,9,13-14,19-20H,6,8H2,1H3,(H,17,18)(H,22,23)/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.427 g/mol  logS: -3.00138  SlogP: 1.09297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172191  Sterimol/B1: 2.71698  Sterimol/B2: 4.05313  Sterimol/B3: 4.61517
  Sterimol/B4: 4.97161  Sterimol/L: 14.611 
 
 Surface and Volume Properties
  Accessible surface: 516.435  Positive charged surface: 342.615  Negative charged surface: 173.82  Volume: 312.875
  Hydrophobic surface: 307.771  Hydrophilic surface: 208.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.