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NCID-ZINC05440735

 MMsINC code: MMs02463354
Type: Ionized
Formula: C17H23N4O6S2-
SMILES:   S1C2N(C(=O)C2NC(=O)CS\C(=N/CC)\NCC)C(C(=O)[O-])=C(C1)COC(=O)
C
InChI:   InChI=1/C17H24N4O6S2/c1-4-18-17(19-5-2)29-8-11(23)20-12-14(24)21-13(16(25)26)10(6-27-9(3)22)7-28-15(12)21/h12,15H,4-8H2,1-3H3,(H,18,19)(H,20,23)(H,25,26)/p-1/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.525 g/mol  logS: -4.22236  SlogP: -1.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653818  Sterimol/B1: 2.32761  Sterimol/B2: 3.58808  Sterimol/B3: 5.49709
  Sterimol/B4: 7.46457  Sterimol/L: 20.734 
 
 Surface and Volume Properties
  Accessible surface: 745.186  Positive charged surface: 416.024  Negative charged surface: 300.571  Volume: 387.375
  Hydrophobic surface: 399.265  Hydrophilic surface: 345.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02463353
NCID-ZINC05440735