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NCID-ZINC05496594

 MMsINC code: MMs02467968
Type: Neutral
Formula: C15H19N3O4S
SMILES:   s1cccc1CNC1=NC(=O)N(C=C1C)C1OC(CO)C(O)C1
InChI:   InChI=1/C15H19N3O4S/c1-9-7-18(13-5-11(20)12(8-19)22-13)15(21)17-14(9)16-6-10-3-2-4-23-10/h2-4,7,11-13,19-20H,5-6,8H2,1H3,(H,16,17,21)/t11-,12+,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.4 g/mol  logS: -1.96225  SlogP: 1.3102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370641  Sterimol/B1: 2.19923  Sterimol/B2: 3.36916  Sterimol/B3: 3.87383
  Sterimol/B4: 6.7576  Sterimol/L: 17.7125 
 
 Surface and Volume Properties
  Accessible surface: 587.325  Positive charged surface: 361.714  Negative charged surface: 225.611  Volume: 301
  Hydrophobic surface: 417.338  Hydrophilic surface: 169.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.