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IFLAB-ZINC03027784

 MMsINC code: MMs02004901
Type: Neutral
Formula: C13H19N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCC
InChI:   InChI=1/C13H19N3O5S2/c1-2-14-12(17)13(18)15-9-10-16(6-4-7-21-10)23(19,20)11-5-3-8-22-11/h3,5,8,10H,2,4,6-7,9H2,1H3,(H,14,17)(H,15,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=85.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.443 g/mol  logS: -2.30978  SlogP: -0.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114917  Sterimol/B1: 3.22233  Sterimol/B2: 4.17874  Sterimol/B3: 5.126
  Sterimol/B4: 6.74031  Sterimol/L: 14.949 
 
 Surface and Volume Properties
  Accessible surface: 569.008  Positive charged surface: 359.706  Negative charged surface: 209.302  Volume: 304
  Hydrophobic surface: 428.838  Hydrophilic surface: 140.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.