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KEYORGANICS-ZINC04106526

 MMsINC code: MMs02123466
Type: Neutral
Formula: C19H24N4O7S
SMILES:   S1CC(N(C(=O)CN2CCN(CC2)c2ccc([N+](=O)[O-])cc2)C1C(OC)=O)C(OC
)=O
InChI:   InChI=1/C19H24N4O7S/c1-29-18(25)15-12-31-17(19(26)30-2)22(15)16(24)11-20-7-9-21(10-8-20)13-3-5-14(6-4-13)23(27)28/h3-6,15,17H,7-12H2,1-2H3/t15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=232.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.488 g/mol  logS: -4.05362  SlogP: 0.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446134  Sterimol/B1: 2.30197  Sterimol/B2: 2.71494  Sterimol/B3: 3.84028
  Sterimol/B4: 10.8629  Sterimol/L: 18.5989 
 
 Surface and Volume Properties
  Accessible surface: 689.424  Positive charged surface: 452.763  Negative charged surface: 236.661  Volume: 391.125
  Hydrophobic surface: 481.56  Hydrophilic surface: 207.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02123467
KEYORGANICS-ZINC04106526