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NCID-ZINC05202772

 MMsINC code: MMs02448301
Type: Ionized
Formula: C13H16N5O4S-
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCC(=O)N)C(O)C1[O-]
InChI:   InChI=1/C13H16N5O4S/c1-23-12-8-11(15-4-16-12)18(5-17-8)13-10(21)9(20)6(22-13)2-3-7(14)19/h4-6,9-10,13,20H,2-3H2,1H3,(H2,14,19)/q-1/t6-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.368 g/mol  logS: -2.89951  SlogP: -0.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066165  Sterimol/B1: 3.36633  Sterimol/B2: 3.51554  Sterimol/B3: 4.49304
  Sterimol/B4: 6.64502  Sterimol/L: 17.4854 
 
 Surface and Volume Properties
  Accessible surface: 564.734  Positive charged surface: 367.682  Negative charged surface: 197.052  Volume: 286.125
  Hydrophobic surface: 264.682  Hydrophilic surface: 300.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02448300
NCID-ZINC05202772