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NCID-ZINC01572938

 MMsINC code: MMs02232508
Type: Neutral
Formula: C17H20N2O6S3
SMILES:   S(=O)(=O)(NC(C(O)=O)CSSCC(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H20N2O6S3/c1-19(2)14-7-3-6-12-11(14)5-4-8-15(12)28(24,25)18-13(17(22)23)9-26-27-10-16(20)21/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=113.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.553 g/mol  logS: -5.11551  SlogP: 2.1033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10762  Sterimol/B1: 3.32045  Sterimol/B2: 3.85276  Sterimol/B3: 6.00732
  Sterimol/B4: 6.05746  Sterimol/L: 18.4606 
 
 Surface and Volume Properties
  Accessible surface: 631.443  Positive charged surface: 389.896  Negative charged surface: 236.437  Volume: 369.5
  Hydrophobic surface: 375.216  Hydrophilic surface: 256.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02232509
NCID-ZINC01572938