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ENAMINE-ZINC03290574

 MMsINC code: MMs01353037
Type: Neutral
Formula: C22H25N5O5S2
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-
])CC1)C
InChI:   InChI=1/C22H25N5O5S2/c1-14-6-7-15-17(12-14)33-22-20(15)21(28)23-19(24-22)13-25-8-10-26(11-9-25)34(31,32)18-5-3-2-4-16(18)27(29)30/h2-5,14H,6-13H2,1H3,(H,23,24,28)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=112.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.604 g/mol  logS: -6.30535  SlogP: 2.56094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350715  Sterimol/B1: 2.76467  Sterimol/B2: 3.73866  Sterimol/B3: 3.96579
  Sterimol/B4: 7.98888  Sterimol/L: 21.1909 
 
 Surface and Volume Properties
  Accessible surface: 721.953  Positive charged surface: 436.758  Negative charged surface: 285.195  Volume: 428.25
  Hydrophobic surface: 519.896  Hydrophilic surface: 202.057
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01353038
ENAMINE-ZINC03290574