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ENAMINE-ZINC04165839

MMsINC code: MMs01532222

Type: Neutral
Formula: C15H18N2O4S3
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)NC1CCS(=O)(=O)C1
InChI:   InChI=1/C15H18N2O4S3/c1-2-21-11-3-4-12-13(7-11)23-15(17-12)22-8-14(18)16-10-5-6-24(19,20)9-10/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.517 g/mol  logS: -4.70507  SlogP: 2.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180799  Sterimol/B1: 2.85033  Sterimol/B2: 3.52216  Sterimol/B3: 3.69172
  Sterimol/B4: 5.96553  Sterimol/L: 21.0884 
 
 Surface and Volume Properties
  Accessible surface: 633.445  Positive charged surface: 355.023  Negative charged surface: 278.423  Volume: 325.125
  Hydrophobic surface: 427.39  Hydrophilic surface: 206.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.