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NCID-ZINC05551997

 MMsINC code: MMs02474491
Type: Ionized
Formula: C9H15N8OS3+
SMILES:   s1cc(nc1NC(=[NH2+])N)CSCCNC1=NS(=O)N=C1N
InChI:   InChI=1/C9H14N8OS3/c10-6-7(17-21(18)16-6)13-1-2-19-3-5-4-20-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/p+1/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=-66.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.472 g/mol  logS: -3.57428  SlogP: -1.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428429  Sterimol/B1: 2.48959  Sterimol/B2: 3.60692  Sterimol/B3: 4.09358
  Sterimol/B4: 7.49906  Sterimol/L: 17.4165 
 
 Surface and Volume Properties
  Accessible surface: 583.704  Positive charged surface: 383.034  Negative charged surface: 200.669  Volume: 282.25
  Hydrophobic surface: 183.733  Hydrophilic surface: 399.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs02474490
NCID-ZINC05551997