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NCID-ZINC04743775

 MMsINC code: MMs02399630
Type: Neutral
Formula: C11H15N5O7S
SMILES:   S(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(=O)(=O)C
InChI:   InChI=1/C11H15N5O7S/c1-24(20,21)22-2-4-6(17)7(18)10(23-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.335 g/mol  logS: -1.23393  SlogP: -2.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599463  Sterimol/B1: 3.19793  Sterimol/B2: 3.80756  Sterimol/B3: 4.09592
  Sterimol/B4: 6.01027  Sterimol/L: 16.5757 
 
 Surface and Volume Properties
  Accessible surface: 546.727  Positive charged surface: 341.891  Negative charged surface: 204.836  Volume: 276.625
  Hydrophobic surface: 194.079  Hydrophilic surface: 352.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.