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NCID-ZINC04773824

 MMsINC code: MMs02403499
Type: Neutral
Formula: C20H23Cl2N3O6S
SMILES:   ClCCN(CCCl)c1ccc(cc1)C(SC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O)=O
InChI:   InChI=1/C20H23Cl2N3O6S/c21-5-7-24(8-6-22)13-3-1-12(2-4-13)19(29)32-16-10-25(20(30)23-18(16)28)17-9-14(27)15(11-26)31-17/h1-4,10,14-15,17,26-27H,5-9,11H2,(H,23,28,30)/t14-,15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=103.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.391 g/mol  logS: -4.94657  SlogP: 1.7054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659151  Sterimol/B1: 3.80502  Sterimol/B2: 4.6192  Sterimol/B3: 5.30813
  Sterimol/B4: 6.83734  Sterimol/L: 18.7587 
 
 Surface and Volume Properties
  Accessible surface: 746.502  Positive charged surface: 400.429  Negative charged surface: 346.072  Volume: 423.25
  Hydrophobic surface: 334.827  Hydrophilic surface: 411.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.