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PUBCHEM-ZINC03639874

 MMsINC code: MMs03030898
Type: Ionized
Formula: C21H21N2O4S3-
SMILES:   s1c2c([n+](CC[O-])c1\C=C/1\Sc3c(N\1CCCS(=O)(=O)[O-])cc(cc3)C
)cccc2
InChI:   InChI=1/C21H22N2O4S3/c1-15-7-8-19-17(13-15)22(9-4-12-30(25,26)27)20(29-19)14-21-23(10-11-24)16-5-2-3-6-18(16)28-21/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,25,26,27)/p-1

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Potential Energy
Epot(MMFF94)=68.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.607 g/mol  logS: -5.30534  SlogP: 4.04012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116775  Sterimol/B1: 3.5141  Sterimol/B2: 5.22041  Sterimol/B3: 5.56801
  Sterimol/B4: 9.99976  Sterimol/L: 17.0092 
 
 Surface and Volume Properties
  Accessible surface: 703.211  Positive charged surface: 327.081  Negative charged surface: 376.13  Volume: 402.375
  Hydrophobic surface: 486.348  Hydrophilic surface: 216.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03030897
PUBCHEM-ZINC03639874