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NCID-ZINC04972460

 MMsINC code: MMs02421183
Type: Neutral
Formula: C13H17N5O4S
SMILES:   S=C(N)c1c2c(ncnc2NC)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H17N5O4S/c1-15-11-7-5(10(14)23)2-18(12(7)17-4-16-11)13-9(21)8(20)6(3-19)22-13/h2,4,6,8-9,13,19-21H,3H2,1H3,(H2,14,23)(H,15,16,17)/t6-,8+,9-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.376 g/mol  logS: -2.68653  SlogP: -1.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689355  Sterimol/B1: 3.4509  Sterimol/B2: 4.6037  Sterimol/B3: 4.75126
  Sterimol/B4: 5.75558  Sterimol/L: 15.1696 
 
 Surface and Volume Properties
  Accessible surface: 565.906  Positive charged surface: 408.101  Negative charged surface: 152.703  Volume: 291.125
  Hydrophobic surface: 226.982  Hydrophilic surface: 338.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.