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PUBCHEM-ZINC02571879

 MMsINC code: MMs02903017
Type: Neutral
Formula: C13H26N4O3S
SMILES:   S(CCC(NC(=O)C(NC(=O)CN)CC(C)C)C(=O)N)C
InChI:   InChI=1/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.442 g/mol  logS: -2.65867  SlogP: -0.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222751  Sterimol/B1: 2.2182  Sterimol/B2: 4.11095  Sterimol/B3: 6.8572
  Sterimol/B4: 7.30489  Sterimol/L: 14.7293 
 
 Surface and Volume Properties
  Accessible surface: 602.008  Positive charged surface: 418.549  Negative charged surface: 183.459  Volume: 307.625
  Hydrophobic surface: 308.793  Hydrophilic surface: 293.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02903018
PUBCHEM-ZINC02571879