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PUBCHEM-ZINC01697598

 MMsINC code: MMs02818699
Type: Neutral
Formula: C14H16N8O5S
SMILES:   S(c1n(cnc1[N+](=O)[O-])C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C14H16N8O5S/c1-20-4-17-11(22(25)26)13(20)28-12-9-10(18-14(15)19-12)21(5-16-9)8-2-6(24)7(3-23)27-8/h4-8,23-24H,2-3H2,1H3,(H2,15,18,19)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.399 g/mol  logS: -4.72497  SlogP: 0.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862805  Sterimol/B1: 2.25485  Sterimol/B2: 3.10045  Sterimol/B3: 6.33181
  Sterimol/B4: 6.4246  Sterimol/L: 17.2058 
 
 Surface and Volume Properties
  Accessible surface: 631.67  Positive charged surface: 430.207  Negative charged surface: 201.463  Volume: 332.125
  Hydrophobic surface: 306.3  Hydrophilic surface: 325.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.