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NCID-ZINC01849804

 MMsINC code: MMs02371506
Type: Ionized
Formula: C15H22N5O2S2+
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)NCCCC[NH3+]
InChI:   InChI=1/C15H21N5O2S2/c1-10(21)17-7-4-13-19-12(9-23-13)15-20-11(8-24-15)14(22)18-6-3-2-5-16/h8-9H,2-7,16H2,1H3,(H,17,21)(H,18,22)/p+1

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Potential Energy
Epot(MMFF94)=10.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.506 g/mol  logS: -2.19494  SlogP: 0.69707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162441  Sterimol/B1: 2.82983  Sterimol/B2: 3.4859  Sterimol/B3: 3.82104
  Sterimol/B4: 5.80603  Sterimol/L: 23.1376 
 
 Surface and Volume Properties
  Accessible surface: 685.673  Positive charged surface: 458.529  Negative charged surface: 227.143  Volume: 339.125
  Hydrophobic surface: 468.861  Hydrophilic surface: 216.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02371505
NCID-ZINC01849804