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SIAL-ZINC04226942

 MMsINC code: MMs03915754
Type: Ionized
Formula: C8H17NO3S
SMILES:   S1(=O)(=O)CC([NH2+]CCCC)C([O-])C1
InChI:   InChI=1/C8H16NO3S/c1-2-3-4-9-7-5-13(11,12)6-8(7)10/h7-9H,2-6H2,1H3/q-1/p+1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=-7.50225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.50628  SlogP: -1.054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070349  Sterimol/B1: 3.09325  Sterimol/B2: 3.43778  Sterimol/B3: 3.60423
  Sterimol/B4: 3.66417  Sterimol/L: 13.0775 
 
 Surface and Volume Properties
  Accessible surface: 413.207  Positive charged surface: 265.182  Negative charged surface: 148.026  Volume: 190.125
  Hydrophobic surface: 269.052  Hydrophilic surface: 144.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03915753
SIAL-ZINC04226942