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NCID-ZINC05431426

 MMsINC code: MMs02461028
Type: Neutral
Formula: C23H26N4O9S2
SMILES:   S(CCC(NC(=O)NC(CCSC)C(Oc1ccc([N+](=O)[O-])cc1)=O)C(Oc1ccc([N
+](=O)[O-])cc1)=O)C
InChI:   InChI=1/C23H26N4O9S2/c1-37-13-11-19(21(28)35-17-7-3-15(4-8-17)26(31)32)24-23(30)25-20(12-14-38-2)22(29)36-18-9-5-16(6-10-18)27(33)34/h3-10,19-20H,11-14H2,1-2H3,(H2,24,25,30)/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=135.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.612 g/mol  logS: -7.85309  SlogP: 3.5566  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169418  Sterimol/B1: 2.24984  Sterimol/B2: 2.59371  Sterimol/B3: 10.2041
  Sterimol/B4: 10.8859  Sterimol/L: 23.1167 
 
 Surface and Volume Properties
  Accessible surface: 891.811  Positive charged surface: 426.964  Negative charged surface: 464.847  Volume: 482.875
  Hydrophobic surface: 557.38  Hydrophilic surface: 334.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.