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IBS-ZINC02231606

 MMsINC code: MMs01810542
Type: Ionized
Formula: C10H21N4O4S+
SMILES:   S1(=O)(=O)CC([NH2+]C(CCCNC(=[NH2+])N)C(=O)[O-])CC1
InChI:   InChI=1/C10H20N4O4S/c11-10(12)13-4-1-2-8(9(15)16)14-7-3-5-19(17,18)6-7/h7-8,14H,1-6H2,(H,15,16)(H4,11,12,13)/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=-50.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.368 g/mol  logS: -0.75085  SlogP: -5.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611892  Sterimol/B1: 2.38701  Sterimol/B2: 4.81288  Sterimol/B3: 4.95157
  Sterimol/B4: 6.60291  Sterimol/L: 14.4609 
 
 Surface and Volume Properties
  Accessible surface: 514.111  Positive charged surface: 337.364  Negative charged surface: 176.747  Volume: 259.5
  Hydrophobic surface: 197.114  Hydrophilic surface: 316.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 4
  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:


MMs01810541
IBS-ZINC02231606